6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one

C16H12Cl2N2OS — CID 8638845

IUPAC6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1CCSc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2OS/c17-11-1-4-13(5-2-11)22-8-7-20-10-19-15-6-3-12(18)9-14(15)16(20)21/h1-6,9-10H,7-8H2
InChIKeyWTNPDIDTACNJIY-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.50
Rot. Bonds4

About 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one

6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one (PubChem CID 8638845) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one
PubChem CID8638845
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1CCSc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2OS/c17-11-1-4-13(5-2-11)22-8-7-20-10-19-15-6-3-12(18)9-14(15)16(20)21/h1-6,9-10H,7-8H2
InChIKeyWTNPDIDTACNJIY-UHFFFAOYSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-prop-2-enylquinazolin-4-one
CID 171354511
6-chloro-3-[2-(4-ethoxyphenoxy)ethyl]quinazolin-4-one
CID 7587299
6-chloro-3-[2-(2-methylphenoxy)ethyl]quinazolin-4-one
CID 8536647
3-(2-bromoprop-2-enyl)-6-chloroquinazolin-4-one
CID 47357057
6-chloro-3-[(6-chloro-3-pyridinyl)methyl]quinazolin-4-one
CID 38963427
3-(2-aminoethyl)-7-chloroquinazolin-4-one;hydrochloride
CID 45371352
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
CID 78791515
3-[2-(2,5-dichlorophenoxy)ethyl]quinazolin-4-one
CID 973494
3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one
CID 7568940
6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one
CID 113473546
1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole
CID 2966362

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one (CID 8638845) is 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one is O=c1c2cc(Cl)ccc2ncn1CCSc1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one?
The InChIKey is WTNPDIDTACNJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-11-1-4-13(5-2-11)22-8-7-20-10-19-15-6-3-12(18)9-14(15)16(20)21/h1-6,9-10H,7-8H2.
What are the key properties of 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one?
6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one has a molecular weight of 351.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(4-chlorophenyl)sulfanylethyl]quinazolin-4-one is sourced from PubChem (CID 8638845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).