2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

C32H22N2O2S2 — CID 2383686

IUPAC2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H22N2O2S2/c35-28(25-18-16-23(17-19-25)22-10-4-1-5-11-22)21-38-32-33-30-29(27(20-37-30)24-12-6-2-7-13-24)31(36)34(32)26-14-8-3-9-15-26/h1-20H,21H2
InChIKeyBPOQUCKECFSCJF-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.76
Rot. Bonds7

About 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2383686) has the molecular formula C32H22N2O2S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2383686
Molecular FormulaC32H22N2O2S2
Molecular Weight530.67 g/mol
Exact Mass530.11
IUPAC Name2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H22N2O2S2/c35-28(25-18-16-23(17-19-25)22-10-4-1-5-11-22)21-38-32-33-30-29(27(20-37-30)24-12-6-2-7-13-24)31(36)34(32)26-14-8-3-9-15-26/h1-20H,21H2
InChIKeyBPOQUCKECFSCJF-UHFFFAOYSA-N
XLogP7.76
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
CID 11518119
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
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
N-(2-morpholin-4-ylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2401622
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2382652
N-methyl-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7743776

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one (CID 2383686) is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BPOQUCKECFSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O2S2/c35-28(25-18-16-23(17-19-25)22-10-4-1-5-11-22)21-38-32-33-30-29(27(20-37-30)24-12-6-2-7-13-24)31(36)34(32)26-14-8-3-9-15-26/h1-20H,21H2.
What are the key properties of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one?
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 530.67 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2383686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).