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

C16H12FN3O4S — CID 23409149

IUPAC3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C16H12FN3O4S/c1-8-12-14(25-13(8)16(23)24)18-7-20(15(12)22)6-11(21)19-10-4-2-9(17)3-5-10/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)
InChIKeyQZDVXMSKQGBLAT-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.24
Rot. Bonds4

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

3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23409149) has the molecular formula C16H12FN3O4S and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23409149
Molecular FormulaC16H12FN3O4S
Molecular Weight361.35 g/mol
Exact Mass361.05
IUPAC Name3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c12
InChIInChI=1S/C16H12FN3O4S/c1-8-12-14(25-13(8)16(23)24)18-7-20(15(12)22)6-11(21)19-10-4-2-9(17)3-5-10/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24)
InChIKeyQZDVXMSKQGBLAT-UHFFFAOYSA-N
XLogP2.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
3-[2-(2-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409206
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
3-[2-(2-bromoanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410081
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20999347
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23409149) is 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(F)cc3)c(=O)c12.
What is the InChIKey of 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QZDVXMSKQGBLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4S/c1-8-12-14(25-13(8)16(23)24)18-7-20(15(12)22)6-11(21)19-10-4-2-9(17)3-5-10/h2-5,7H,6H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23409149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).