3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

C18H16ClN3O5S — CID 23409877

IUPAC3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)O)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C18H16ClN3O5S/c1-8-13-16(28-14(8)18(25)26)20-7-22(17(13)24)9(2)15(23)21-10-4-5-12(27-3)11(19)6-10/h4-7,9H,1-3H3,(H,21,23)(H,25,26)
InChIKeyBCDKPMVQIOBJHV-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.33
Rot. Bonds5

About 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid

3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23409877) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23409877
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)O)c(C)c3c2=O)cc1Cl
InChIInChI=1S/C18H16ClN3O5S/c1-8-13-16(28-14(8)18(25)26)20-7-22(17(13)24)9(2)15(23)21-10-4-5-12(27-3)11(19)6-10/h4-7,9H,1-3H3,(H,21,23)(H,25,26)
InChIKeyBCDKPMVQIOBJHV-UHFFFAOYSA-N
XLogP3.33
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 1179841
3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1412688
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 44639243
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409932
N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639232
2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23409955
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
cyclohexyl 3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638316
N-(5-chloro-2-methoxyphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16805570
2-methoxyethyl 3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638776

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23409877) is 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)O)c(C)c3c2=O)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is BCDKPMVQIOBJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-8-13-16(28-14(8)18(25)26)20-7-22(17(13)24)9(2)15(23)21-10-4-5-12(27-3)11(19)6-10/h4-7,9H,1-3H3,(H,21,23)(H,25,26).
What are the key properties of 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 421.86 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23409877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).