3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

C18H17ClN2O3S — CID 28899857

IUPAC3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C18H17ClN2O3S/c1-10(2)16-20-17-15(18(24)21(16)8-7-14(22)23)13(9-25-17)11-3-5-12(19)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKeyFXESHNKLBQHKBY-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.38
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 28899857) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID28899857
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCC(C)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1CCC(=O)O
InChIInChI=1S/C18H17ClN2O3S/c1-10(2)16-20-17-15(18(24)21(16)8-7-14(22)23)13(9-25-17)11-3-5-12(19)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKeyFXESHNKLBQHKBY-UHFFFAOYSA-N
XLogP4.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
4-[5-(4-chlorophenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896382
3-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899915
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
2-(4-oxo-2-propan-2-yl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898499
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
3-(2-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900124
5-(4-chlorophenyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 732028
3-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900144
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 28899857) is 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is CC(C)c1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1CCC(=O)O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is FXESHNKLBQHKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-10(2)16-20-17-15(18(24)21(16)8-7-14(22)23)13(9-25-17)11-3-5-12(19)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 376.87 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 28899857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).