68D

{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid

Created:	2016-02-16
Last modified:	2016-03-23

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1 entries where 68D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	11

2D diagram of 68D

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Chemical Component Summary
Name	{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[(5-methyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)carbonylamino]phenyl]ethanoic acid
Formula	C₁₆ H₁₃ N₃ O₄ S
Molecular Weight	343.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21sc(c(C)c1C(NC=N2)=O)C(Nc3ccccc3CC(O)=O)=O
SMILES	CACTVS	3.385	Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O
Canonical SMILES	CACTVS	3.385	Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O
InChI	InChI	1.03	InChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22)
InChIKey	InChI	1.03	FLKHRDPJVSXBIP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3794532
PubChem	118797288
ChEMBL	CHEMBL3794532

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