WLL

N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide

Created:	2013-01-22
Last modified:	2014-09-24

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1 entries where WLL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of WLL

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Chemical Component Summary
Name	N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[(3-methoxyphenyl)methyl]-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-2-carboxamide
Formula	C₁₅ H₁₃ N₃ O₃ S
Molecular Weight	315.347
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C2=Nc1sccc1C(=O)N2)NCc3cccc(OC)c3
SMILES	CACTVS	3.370	COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1
SMILES	OpenEye OEToolkits	1.7.6	COc1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2
Canonical SMILES	CACTVS	3.370	COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2
InChI	InChI	1.03	InChI=1S/C15H13N3O3S/c1-21-10-4-2-3-9(7-10)8-16-14(20)12-17-13(19)11-5-6-22-15(11)18-12/h2-7H,8H2,1H3,(H,16,20)(H,17,18,19)
InChIKey	InChI	1.03	JBLVGKQIAQNLEM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3337881
PubChem	68738441
ChEMBL	CHEMBL3337881

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