0XG

5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid

Created:	2012-08-27
Last modified:	2013-08-28

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1 entries where 0XG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	17

2D diagram of 0XG

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Chemical Component Summary
Name	5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[2-[[4-(dimethylcarbamoyl)phenyl]amino]-4-methoxy-pyrimidin-5-yl]thiophene-3-carboxylic acid
Formula	C₁₉ H₁₈ N₄ O₄ S
Molecular Weight	398.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C)c1ccc(cc1)Nc2ncc(c(OC)n2)c3scc(C(=O)O)c3
SMILES	CACTVS	3.370	COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O
Canonical SMILES	CACTVS	3.370	COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H18N4O4S/c1-23(2)17(24)11-4-6-13(7-5-11)21-19-20-9-14(16(22-19)27-3)15-8-12(10-28-15)18(25)26/h4-10H,1-3H3,(H,25,26)(H,20,21,22)
InChIKey	InChI	1.03	HXQTUKJNZNLOBD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71664579
ChEMBL	CHEMBL4228242

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