3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C16H12Cl2N4O3S — CID 7732086

IUPAC3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncn(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c12
InChIInChI=1S/C16H12Cl2N4O3S/c1-7-12-15(26-13(7)14(19)24)20-6-22(16(12)25)5-11(23)21-10-3-2-8(17)4-9(10)18/h2-4,6H,5H2,1H3,(H2,19,24)(H,21,23)
InChIKeyZCXVUWHIYPHVSA-UHFFFAOYSA-N
MW411.27 g/mol
LogP2.81
Rot. Bonds4

About 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 7732086) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID7732086
Molecular FormulaC16H12Cl2N4O3S
Molecular Weight411.27 g/mol
Exact Mass410.00
IUPAC Name3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncn(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c12
InChIInChI=1S/C16H12Cl2N4O3S/c1-7-12-15(26-13(7)14(19)24)20-6-22(16(12)25)5-11(23)21-10-3-2-8(17)4-9(10)18/h2-4,6H,5H2,1H3,(H2,19,24)(H,21,23)
InChIKeyZCXVUWHIYPHVSA-UHFFFAOYSA-N
XLogP2.81
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22693915
2-phenoxyethyl 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44640290
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40883301
N-(2,4-dichlorophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883311
ethyl 3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986447
3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 7575268
3-[2-(2-methoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 6488740
3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409415
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
N-(2,4-dichlorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629377
3-[2-(3-acetylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23410125
2-methoxyethyl 3-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23409416

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 7732086) is 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncn(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c12.
What is the InChIKey of 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZCXVUWHIYPHVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c1-7-12-15(26-13(7)14(19)24)20-6-22(16(12)25)5-11(23)21-10-3-2-8(17)4-9(10)18/h2-4,6H,5H2,1H3,(H2,19,24)(H,21,23).
What are the key properties of 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 411.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 7732086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).