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

C23H16ClN3O5S — CID 23409415

IUPAC3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C23H16ClN3O5S/c1-12-18-21(33-20(12)23(31)32)25-11-27(22(18)30)10-17(28)26-16-8-7-14(24)9-15(16)19(29)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,26,28)(H,31,32)
InChIKeyDUMJJWQMHDHGHU-UHFFFAOYSA-N
MW481.92 g/mol
LogP3.99
Rot. Bonds6

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

3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23409415) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23409415
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC Name3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C23H16ClN3O5S/c1-12-18-21(33-20(12)23(31)32)25-11-27(22(18)30)10-17(28)26-16-8-7-14(24)9-15(16)19(29)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,26,28)(H,31,32)
InChIKeyDUMJJWQMHDHGHU-UHFFFAOYSA-N
XLogP3.99
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23409416
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-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7732086
N-(2-benzoyl-4-chlorophenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409438
2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44640290
3-[2-(4-carboxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409280
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40883301
3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409149
2-[6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 59842864
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23409415) is 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncn(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DUMJJWQMHDHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c1-12-18-21(33-20(12)23(31)32)25-11-27(22(18)30)10-17(28)26-16-8-7-14(24)9-15(16)19(29)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,26,28)(H,31,32).
What are the key properties of 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 481.92 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23409415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).