6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

C20H21ClN2OS — CID 7355891

IUPAC6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C20H21ClN2OS/c1-13(2)11-23-19(24)17-10-16(21)8-9-18(17)22-20(23)25-12-15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3
InChIKeyPLFCJBATPAMCGS-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.31
Rot. Bonds5

About 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 7355891) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID7355891
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC Name6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)cc1
InChIInChI=1S/C20H21ClN2OS/c1-13(2)11-23-19(24)17-10-16(21)8-9-18(17)22-20(23)25-12-15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3
InChIKeyPLFCJBATPAMCGS-UHFFFAOYSA-N
XLogP5.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-6-chloro-3-(2-methylpropyl)quinazolin-4-one
CID 39061956
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
6-chloro-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7630617
4-[4-[[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 60564988
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropane-1-sulfonamide
CID 52880185
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692789

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 7355891) is 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is Cc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)cc1.
What is the InChIKey of 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is PLFCJBATPAMCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c1-13(2)11-23-19(24)17-10-16(21)8-9-18(17)22-20(23)25-12-15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 372.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 7355891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).