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

C18H16ClN3O4S — CID 23409932

IUPAC3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)C(C)n1cnc2sc(C(=O)O)c(C)c2c1=O
InChIInChI=1S/C18H16ClN3O4S/c1-8-11(19)5-4-6-12(8)21-15(23)10(3)22-7-20-16-13(17(22)24)9(2)14(27-16)18(25)26/h4-7,10H,1-3H3,(H,21,23)(H,25,26)
InChIKeyDZRLYDBWDCPCJJ-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.63
Rot. Bonds4

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

3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 23409932) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID23409932
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)C(C)n1cnc2sc(C(=O)O)c(C)c2c1=O
InChIInChI=1S/C18H16ClN3O4S/c1-8-11(19)5-4-6-12(8)21-15(23)10(3)22-7-20-16-13(17(22)24)9(2)14(27-16)18(25)26/h4-7,10H,1-3H3,(H,21,23)(H,25,26)
InChIKeyDZRLYDBWDCPCJJ-UHFFFAOYSA-N
XLogP3.63
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409683
2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639486
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-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409877
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
3-[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 40858938
(2R)-N-(2-chlorophenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730268
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409712
3-[(2R)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 1412688
propan-2-yl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639204
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 23409932) is 3-[1-(3-chloro-2-methylanilino)-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-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(Cl)cccc1NC(=O)C(C)n1cnc2sc(C(=O)O)c(C)c2c1=O.
What is the InChIKey of 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DZRLYDBWDCPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-8-11(19)5-4-6-12(8)21-15(23)10(3)22-7-20-16-13(17(22)24)9(2)14(27-16)18(25)26/h4-7,10H,1-3H3,(H,21,23)(H,25,26).
What are the key properties of 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid?
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 405.86 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23409932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).