2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

C21H16N2O3S2 — CID 91265517

IUPAC2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C21H16N2O3S2/c1-13(20(25)26)28-21-22-18-17(16(12-27-18)14-8-4-2-5-9-14)19(24)23(21)15-10-6-3-7-11-15/h2-13H,1H3,(H,25,26)
InChIKeyLDZOXAPATJDMCR-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.68
Rot. Bonds5

About 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 91265517) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID91265517
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(Sc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)C(=O)O
InChIInChI=1S/C21H16N2O3S2/c1-13(20(25)26)28-21-22-18-17(16(12-27-18)14-8-4-2-5-9-14)19(24)23(21)15-10-6-3-7-11-15/h2-13H,1H3,(H,25,26)
InChIKeyLDZOXAPATJDMCR-UHFFFAOYSA-N
XLogP4.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-(difluoromethylsulfanyl)-5-(3,4-dimethoxyphenyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2441083
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
3-amino-2-(2-methylpropylsulfanyl)-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7569857
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 27302355
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 55392501
N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 87930171
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (CID 91265517) is 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is CC(Sc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)C(=O)O.
What is the InChIKey of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is LDZOXAPATJDMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-13(20(25)26)28-21-22-18-17(16(12-27-18)14-8-4-2-5-9-14)19(24)23(21)15-10-6-3-7-11-15/h2-13H,1H3,(H,25,26).
What are the key properties of 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 91265517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).