VQS

N-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea

Created:2020-09-08
Last modified:  2021-09-22

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count70
Aromatic Bond Count12
2D diagram of VQS
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Chemical Component Summary

NameN-(4-{4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl}phenyl)-N'-(2-hydroxyethyl)thiourea
Systematic Name (OpenEye OEToolkits)1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3~{S})-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
FormulaC24 H31 N5 O4 S2
Molecular Weight517.664
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1C(C1)S(C5(c3cc(nc(c2ccc(cc2)NC(=S)NCCO)n3)N4C(C)COCC4)CC5)(=O)=O
SMILESCACTVS3.385C[CH]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5
SMILESOpenEye OEToolkits2.0.7CC1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5CC5
Canonical SMILESCACTVS3.385 C[C@H]1COCCN1c2cc(nc(n2)c3ccc(NC(=S)NCCO)cc3)C4(CC4)[S](=O)(=O)C5CC5
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]1COCCN1c2cc(nc(n2)c3ccc(cc3)NC(=S)NCCO)C4(CC4)S(=O)(=O)C5CC5
InChIInChI1.03 InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1
InChIKeyInChI1.03 JWGVUDPAMQEIJU-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3410672
PubChem 25168990
ChEMBL CHEMBL3410672