4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

C17H15ClN2O3S — CID 28896382

IUPAC4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1CCCC(=O)O
InChIInChI=1S/C17H15ClN2O3S/c1-10-19-16-15(17(23)20(10)8-2-3-14(21)22)13(9-24-16)11-4-6-12(18)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,21,22)
InChIKeyBIKKUYYEDWAWNZ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.95
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid

4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (PubChem CID 28896382) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
PubChem CID28896382
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
SMILESCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1CCCC(=O)O
InChIInChI=1S/C17H15ClN2O3S/c1-10-19-16-15(17(23)20(10)8-2-3-14(21)22)13(9-24-16)11-4-6-12(18)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,21,22)
InChIKeyBIKKUYYEDWAWNZ-UHFFFAOYSA-N
XLogP3.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid with MolForge

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Related Compounds

4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[5-(2,4-dimethylphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896429
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899857
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
5-(4-chlorophenyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 732028

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid (CID 28896382) is 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1CCCC(=O)O.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
The InChIKey is BIKKUYYEDWAWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-10-19-16-15(17(23)20(10)8-2-3-14(21)22)13(9-24-16)11-4-6-12(18)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,21,22).
What are the key properties of 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid?
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid has a molecular weight of 362.84 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 28896382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).