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'}

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Related Compounds

3-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35356481
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24578384
N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 24674358
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
CID 16504673
N-(tert-butylcarbamoyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504682
butyl 2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 55307983
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 4787349
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836

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).