5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one

C30H19ClN2O2S2 — CID 2382663

IUPAC5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C30H19ClN2O2S2/c31-23-14-12-20(13-15-23)25-17-36-28-27(25)29(35)33(24-8-2-1-3-9-24)30(32-28)37-18-26(34)22-11-10-19-6-4-5-7-21(19)16-22/h1-17H,18H2
InChIKeyDPNMWRDOBGJBTI-UHFFFAOYSA-N
MW539.08 g/mol
LogP7.90
Rot. Bonds6

About 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2382663) has the molecular formula C30H19ClN2O2S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID2382663
Molecular FormulaC30H19ClN2O2S2
Molecular Weight539.08 g/mol
Exact Mass538.06
IUPAC Name5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C30H19ClN2O2S2/c31-23-14-12-20(13-15-23)25-17-36-28-27(25)29(35)33(24-8-2-1-3-9-24)30(32-28)37-18-26(34)22-11-10-19-6-4-5-7-21(19)16-22/h1-17H,18H2
InChIKeyDPNMWRDOBGJBTI-UHFFFAOYSA-N
XLogP7.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 57.90
H-Bond Donors ≤ 50
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-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2382652
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2382640
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-(4-imino-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-phenylethanone
CID 11518119
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-[[4-(4-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2042680
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
methyl 2-[[2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2383828
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 2382663) is 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one is O=C(CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DPNMWRDOBGJBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN2O2S2/c31-23-14-12-20(13-15-23)25-17-36-28-27(25)29(35)33(24-8-2-1-3-9-24)30(32-28)37-18-26(34)22-11-10-19-6-4-5-7-21(19)16-22/h1-17H,18H2.
What are the key properties of 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 539.08 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2382663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).