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

C21H16N2O3S — CID 28899931

IUPAC3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESO=C(O)CCn1c(-c2ccccc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H16N2O3S/c24-18(25)11-12-23-19(15-9-5-2-6-10-15)22-20-16(21(23)26)13-17(27-20)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,24,25)
InChIKeyFQTJCMTZCOPGOY-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.27
Rot. Bonds5

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

3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid (PubChem CID 28899931) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
PubChem CID28899931
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESO=C(O)CCn1c(-c2ccccc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C21H16N2O3S/c24-18(25)11-12-23-19(15-9-5-2-6-10-15)22-20-16(21(23)26)13-17(27-20)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,24,25)
InChIKeyFQTJCMTZCOPGOY-UHFFFAOYSA-N
XLogP4.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-oxo-6-phenyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28900516
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetonitrile
CID 23411280
bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
CID 3053641
3-[2-(4-fluorophenyl)-2-oxoethyl]-2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411358
2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 23410675
3-(6-methyl-2-phenylimidazo[4,5-b]pyridin-3-yl)propanoic acid
CID 82061511
N-(2-ethylphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409185
2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23410476
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
2-methyl-3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 23411098
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
N-(2,4-dimethylphenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409130

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid (CID 28899931) is 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid is O=C(O)CCn1c(-c2ccccc2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
The InChIKey is FQTJCMTZCOPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-18(25)11-12-23-19(15-9-5-2-6-10-15)22-20-16(21(23)26)13-17(27-20)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,24,25).
What are the key properties of 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid?
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid has a molecular weight of 376.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid is sourced from PubChem (CID 28899931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).