2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid

C16H14N2O3S — CID 2792733

IUPAC2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESCc1sc2ncn(C(C)C(=O)O)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C16H14N2O3S/c1-9(16(20)21)18-8-17-14-13(15(18)19)12(10(2)22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)
InChIKeyFKCUETDTVPYQKU-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.08
Rot. Bonds3

About 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid

2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid (PubChem CID 2792733) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
PubChem CID2792733
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESCc1sc2ncn(C(C)C(=O)O)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C16H14N2O3S/c1-9(16(20)21)18-8-17-14-13(15(18)19)12(10(2)22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21)
InChIKeyFKCUETDTVPYQKU-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
propan-2-yl (2R)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1088939
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639238
N-(2-chlorophenyl)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639138
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44639165
benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 731227
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
(2S)-2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 40840666
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
5,6-dimethyl-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19245041

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The IUPAC name of 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid (CID 2792733) is 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid.
What is the SMILES notation for 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The canonical SMILES for 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid is Cc1sc2ncn(C(C)C(=O)O)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The InChIKey is FKCUETDTVPYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9(16(20)21)18-8-17-14-13(15(18)19)12(10(2)22-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,20,21).
What are the key properties of 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid has a molecular weight of 314.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid is sourced from PubChem (CID 2792733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).