3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

C16H13ClN2OS — CID 2732854

IUPAC3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc2[nH]c(=S)n(-c3cc(Cl)ccc3C)c(=O)c2c1
InChIInChI=1S/C16H13ClN2OS/c1-9-3-6-13-12(7-9)15(20)19(16(21)18-13)14-8-11(17)5-4-10(14)2/h3-8H,1-2H3,(H,18,21)
InChIKeyBBNBOBNLGFJJDD-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.32
Rot. Bonds1

About 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one

3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2732854) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2732854
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1ccc2[nH]c(=S)n(-c3cc(Cl)ccc3C)c(=O)c2c1
InChIInChI=1S/C16H13ClN2OS/c1-9-3-6-13-12(7-9)15(20)19(16(21)18-13)14-8-11(17)5-4-10(14)2/h3-8H,1-2H3,(H,18,21)
InChIKeyBBNBOBNLGFJJDD-UHFFFAOYSA-N
XLogP4.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 2732854) is 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cc1ccc2[nH]c(=S)n(-c3cc(Cl)ccc3C)c(=O)c2c1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BBNBOBNLGFJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-9-3-6-13-12(7-9)15(20)19(16(21)18-13)14-8-11(17)5-4-10(14)2/h3-8H,1-2H3,(H,18,21).
What are the key properties of 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one?
3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 316.81 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-6-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2732854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).