6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one

C15H11ClN2OS — CID 59487927

IUPAC6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2OS/c1-8-6-13-12(14(19)18-15(20)17-13)7-11(8)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,17,18,19,20)
InChIKeyBPLMURWVOWEATM-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.21
Rot. Bonds1

About 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one

6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 59487927) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID59487927
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2OS/c1-8-6-13-12(14(19)18-15(20)17-13)7-11(8)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,17,18,19,20)
InChIKeyBPLMURWVOWEATM-UHFFFAOYSA-N
XLogP4.21
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 59487927) is 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cc1cc2[nH]c(=S)[nH]c(=O)c2cc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BPLMURWVOWEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c1-8-6-13-12(14(19)18-15(20)17-13)7-11(8)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,17,18,19,20).
What are the key properties of 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one?
6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 302.79 g/mol, XLogP of 4.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-7-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 59487927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).