2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one

C30H30N2O2S — CID 3990626

IUPAC2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccc(C4CCCCC4)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C30H30N2O2S/c1-20-12-17-27(21(2)18-20)32-29(34)25-10-6-7-11-26(25)31-30(32)35-19-28(33)24-15-13-23(14-16-24)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9,19H2,1-2H3
InChIKeyXGUSOMZXRXTKRD-UHFFFAOYSA-N
MW482.65 g/mol
LogP7.03
Rot. Bonds6

About 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one (PubChem CID 3990626) has the molecular formula C30H30N2O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one
PubChem CID3990626
Molecular FormulaC30H30N2O2S
Molecular Weight482.65 g/mol
Exact Mass482.20
IUPAC Name2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)c3ccc(C4CCCCC4)cc3)nc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C30H30N2O2S/c1-20-12-17-27(21(2)18-20)32-29(34)25-10-6-7-11-26(25)31-30(32)35-19-28(33)24-15-13-23(14-16-24)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9,19H2,1-2H3
InChIKeyXGUSOMZXRXTKRD-UHFFFAOYSA-N
XLogP7.03
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 4534910
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8857939
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2583903
N-[(1R)-1-cyclopropylethyl]-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9491833
N-(cyclopropylcarbamoyl)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41408569
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 32698535
propan-2-yl 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 8857952
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4037222
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152891
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652379
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one (CID 3990626) is 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCC(=O)c3ccc(C4CCCCC4)cc3)nc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one?
The InChIKey is XGUSOMZXRXTKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2S/c1-20-12-17-27(21(2)18-20)32-29(34)25-10-6-7-11-26(25)31-30(32)35-19-28(33)24-15-13-23(14-16-24)22-8-4-3-5-9-22/h6-7,10-18,22H,3-5,8-9,19H2,1-2H3.
What are the key properties of 2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one?
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-(2,4-dimethylphenyl)quinazolin-4-one has a molecular weight of 482.65 g/mol, XLogP of 7.03, 6 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-(2,4-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 3990626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).