4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid

C15H19N3O4S — CID 28896510

IUPAC4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
SMILESCc1c(C(N)=O)sc2nc(C(C)C)n(CCCC(=O)O)c(=O)c12
InChIInChI=1S/C15H19N3O4S/c1-7(2)13-17-14-10(8(3)11(23-14)12(16)21)15(22)18(13)6-4-5-9(19)20/h7H,4-6H2,1-3H3,(H2,16,21)(H,19,20)
InChIKeyJZGXGEZPOZESSJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.85
Rot. Bonds6

About 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid

4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid (PubChem CID 28896510) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
PubChem CID28896510
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
SMILESCc1c(C(N)=O)sc2nc(C(C)C)n(CCCC(=O)O)c(=O)c12
InChIInChI=1S/C15H19N3O4S/c1-7(2)13-17-14-10(8(3)11(23-14)12(16)21)15(22)18(13)6-4-5-9(19)20/h7H,4-6H2,1-3H3,(H2,16,21)(H,19,20)
InChIKeyJZGXGEZPOZESSJ-UHFFFAOYSA-N
XLogP1.85
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-carbamoyl-5-methyl-2-(naphthalen-1-ylmethyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832590
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
3-(2-carboxyethyl)-2-(2-methoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28899982
2-(2-aminoethylamino)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39163580
2-(6-methyl-4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898456
3-benzyl-5-methyl-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 70692922
5-methyl-4-oxo-2-propan-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868088
5-[(6-carbamoyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895850
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899915
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
3-[(3-ethyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-methylamino]propanoic acid
CID 82032710
3,5-dimethyl-4-oxo-2-piperazin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 39163578

Frequently Asked Questions

What is the IUPAC name of 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid (CID 28896510) is 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid is Cc1c(C(N)=O)sc2nc(C(C)C)n(CCCC(=O)O)c(=O)c12.
What is the InChIKey of 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid?
The InChIKey is JZGXGEZPOZESSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-7(2)13-17-14-10(8(3)11(23-14)12(16)21)15(22)18(13)6-4-5-9(19)20/h7H,4-6H2,1-3H3,(H2,16,21)(H,19,20).
What are the key properties of 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid?
4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-carbamoyl-5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 28896510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).