2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one

C29H27FN2O2S — CID 4037222

IUPAC2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H27FN2O2S/c30-24-16-10-20(11-17-24)18-32-28(34)25-8-4-5-9-26(25)31-29(32)35-19-27(33)23-14-12-22(13-15-23)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7,18-19H2
InChIKeyMMGAVYVQXQTCBQ-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.61
Rot. Bonds7

About 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one (PubChem CID 4037222) has the molecular formula C29H27FN2O2S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
PubChem CID4037222
Molecular FormulaC29H27FN2O2S
Molecular Weight486.61 g/mol
Exact Mass486.18
IUPAC Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H27FN2O2S/c30-24-16-10-20(11-17-24)18-32-28(34)25-8-4-5-9-26(25)31-29(32)35-19-27(33)23-14-12-22(13-15-23)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7,18-19H2
InChIKeyMMGAVYVQXQTCBQ-UHFFFAOYSA-N
XLogP6.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
N-cyclopentyl-4-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 22589736
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 4534910
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 3990626
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one (CID 4037222) is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
The InChIKey is MMGAVYVQXQTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2S/c30-24-16-10-20(11-17-24)18-32-28(34)25-8-4-5-9-26(25)31-29(32)35-19-27(33)23-14-12-22(13-15-23)21-6-2-1-3-7-21/h4-5,8-17,21H,1-3,6-7,18-19H2.
What are the key properties of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one?
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one has a molecular weight of 486.61 g/mol, XLogP of 6.61, 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-[(4-fluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 4037222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).