2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one

C24H26N2O3S — CID 4596643

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C24H26N2O3S/c1-16(27)17-12-13-22(29-2)18(14-17)15-30-24-25-21-11-7-6-10-20(21)23(28)26(24)19-8-4-3-5-9-19/h6-7,10-14,19H,3-5,8-9,15H2,1-2H3
InChIKeyDCBOTZLFIYQXHH-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.41
Rot. Bonds6

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one (PubChem CID 4596643) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one
PubChem CID4596643
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one
SMILESCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C24H26N2O3S/c1-16(27)17-12-13-22(29-2)18(14-17)15-30-24-25-21-11-7-6-10-20(21)23(28)26(24)19-8-4-3-5-9-19/h6-7,10-14,19H,3-5,8-9,15H2,1-2H3
InChIKeyDCBOTZLFIYQXHH-UHFFFAOYSA-N
XLogP5.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4237497
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
methyl 3-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 18122399
1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 18275943
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 8979950
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155405
N-(5-acetamido-2-methoxyphenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 55404752
3-cyclopropyl-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8981402

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one (CID 4596643) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one is COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1C1CCCCC1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one?
The InChIKey is DCBOTZLFIYQXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16(27)17-12-13-22(29-2)18(14-17)15-30-24-25-21-11-7-6-10-20(21)23(28)26(24)19-8-4-3-5-9-19/h6-7,10-14,19H,3-5,8-9,15H2,1-2H3.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one has a molecular weight of 422.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-cyclohexylquinazolin-4-one is sourced from PubChem (CID 4596643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).