2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one

C31H32N2O2S — CID 4534910

IUPAC2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
SMILESCC(C)c1ccccc1-n1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C31H32N2O2S/c1-21(2)25-12-7-9-15-28(25)33-30(35)26-13-6-8-14-27(26)32-31(33)36-20-29(34)24-18-16-23(17-19-24)22-10-4-3-5-11-22/h6-9,12-19,21-22H,3-5,10-11,20H2,1-2H3
InChIKeyYACVMINAOLPEBQ-UHFFFAOYSA-N
MW496.68 g/mol
LogP7.53
Rot. Bonds7

About 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 4534910) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
PubChem CID4534910
Molecular FormulaC31H32N2O2S
Molecular Weight496.68 g/mol
Exact Mass496.22
IUPAC Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
SMILESCC(C)c1ccccc1-n1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C31H32N2O2S/c1-21(2)25-12-7-9-15-28(25)33-30(35)26-13-6-8-14-27(26)32-31(33)36-20-29(34)24-18-16-23(17-19-24)22-10-4-3-5-11-22/h6-9,12-19,21-22H,3-5,10-11,20H2,1-2H3
InChIKeyYACVMINAOLPEBQ-UHFFFAOYSA-N
XLogP7.53
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 23960255
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 3990626
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
N-[(1R)-1-cyclopropylethyl]-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 8578255
2-(oxolan-2-ylmethylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 16533643
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4037222
2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 7503627
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
CID 7840085
4-[[2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 16533660
N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 46606415
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 2600171
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46690378

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one (CID 4534910) is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one is CC(C)c1ccccc1-n1c(SCC(=O)c2ccc(C3CCCCC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is YACVMINAOLPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-21(2)25-12-7-9-15-28(25)33-30(35)26-13-6-8-14-27(26)32-31(33)36-20-29(34)24-18-16-23(17-19-24)22-10-4-3-5-11-22/h6-9,12-19,21-22H,3-5,10-11,20H2,1-2H3.
What are the key properties of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one?
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 496.68 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 4534910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).