2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one

C16H13ClN2OS — CID 135729485

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSCc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C16H13ClN2OS/c17-12-7-5-11(6-8-12)9-21-10-15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10H2,(H,18,19,20)
InChIKeyXCQZQDFVCZTBCA-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.01
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one

2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135729485) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135729485
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSCc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C16H13ClN2OS/c17-12-7-5-11(6-8-12)9-21-10-15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10H2,(H,18,19,20)
InChIKeyXCQZQDFVCZTBCA-UHFFFAOYSA-N
XLogP4.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
N-[2-(4-chlorophenyl)ethyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135417655
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
N-[(4-chlorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135429053
(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
CID 135729742
N-(3-aminopropyl)-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137052603
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one (CID 135729485) is 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSCc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is XCQZQDFVCZTBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-12-7-5-11(6-8-12)9-21-10-15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10H2,(H,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one?
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 316.81 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135729485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).