A1ID2

~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide

Created:2024-06-13
Last modified:  2025-01-15

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count3
Bond Count59
Aromatic Bond Count12
2D diagram of A1ID2
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Chemical Component Summary

Name~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide
FormulaC24 H23 N3 O4 S
Molecular Weight449.522
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[CH]2N1
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5
Canonical SMILESCACTVS3.385 O=C1N[C@H]2CS[C@@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[C@H]2N1
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
InChIInChI1.06 InChI=1S/C24H23N3O4S/c28-21-14-5-1-2-6-15(14)22(29)17-11-13(8-9-16(17)21)23(30)25-10-4-3-7-19-20-18(12-32-19)26-24(31)27-20/h1-2,5-6,8-9,11,18-20H,3-4,7,10,12H2,(H,25,30)(H2,26,27,31)/t18-,19-,20-/m0/s1
InChIKeyInChI1.06 ISFDLFAYCAKKAR-UFYCRDLUSA-N

Related Resource References

Resource NameReference
PubChem 172640724