3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C17H13N3O6S — CID 23409280

IUPAC3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(C(=O)O)cc3)c(=O)c12
InChIInChI=1S/C17H13N3O6S/c1-8-12-14(27-13(8)17(25)26)18-7-20(15(12)22)6-11(21)19-10-4-2-9(3-5-10)16(23)24/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)(H,25,26)
InChIKeyRPUNARXXNDWIQF-UHFFFAOYSA-N
MW387.37 g/mol
LogP1.80
Rot. Bonds5

About 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23409280) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23409280
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(C(=O)O)cc3)c(=O)c12
InChIInChI=1S/C17H13N3O6S/c1-8-12-14(27-13(8)17(25)26)18-7-20(15(12)22)6-11(21)19-10-4-2-9(3-5-10)16(23)24/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)(H,25,26)
InChIKeyRPUNARXXNDWIQF-UHFFFAOYSA-N
XLogP1.80
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409149
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410081
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N,N-diethylbenzamide
CID 26899634
3-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 45395953
3-(2-amino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410239
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883516
2-phenoxyethyl 3-(2-anilino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862316
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23409280) is 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(C(=O)O)cc3)c(=O)c12.
What is the InChIKey of 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RPUNARXXNDWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-8-12-14(27-13(8)17(25)26)18-7-20(15(12)22)6-11(21)19-10-4-2-9(3-5-10)16(23)24/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)(H,25,26).
What are the key properties of 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23409280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).