7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one

C19H16Cl2N2O3S2 — CID 37113833

IUPAC7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H16Cl2N2O3S2/c1-2-9-23-18(24)16-8-5-14(21)12-17(16)22-19(23)27-10-11-28(25,26)15-6-3-13(20)4-7-15/h2-8,12H,1,9-11H2
InChIKeyJMRHUGWUZPBDIA-UHFFFAOYSA-N
MW455.39 g/mol
LogP4.46
Rot. Bonds7

About 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one

7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 37113833) has the molecular formula C19H16Cl2N2O3S2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID37113833
Molecular FormulaC19H16Cl2N2O3S2
Molecular Weight455.39 g/mol
Exact Mass454.00
IUPAC Name7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H16Cl2N2O3S2/c1-2-9-23-18(24)16-8-5-14(21)12-17(16)22-19(23)27-10-11-28(25,26)15-6-3-13(20)4-7-15/h2-8,12H,1,9-11H2
InChIKeyJMRHUGWUZPBDIA-UHFFFAOYSA-N
XLogP4.46
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 37113833) is 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is JMRHUGWUZPBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S2/c1-2-9-23-18(24)16-8-5-14(21)12-17(16)22-19(23)27-10-11-28(25,26)15-6-3-13(20)4-7-15/h2-8,12H,1,9-11H2.
What are the key properties of 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one?
7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 455.39 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 37113833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).