6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C19H17ClN2O2S — CID 7691773

IUPAC6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2cccc(OC)c2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C19H17ClN2O2S/c1-3-9-22-18(23)16-11-14(20)7-8-17(16)21-19(22)25-12-13-5-4-6-15(10-13)24-2/h3-8,10-11H,1,9,12H2,2H3
InChIKeyNPBDUCNTJKBCHU-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.54
Rot. Bonds6

About 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 7691773) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID7691773
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2cccc(OC)c2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C19H17ClN2O2S/c1-3-9-22-18(23)16-11-14(20)7-8-17(16)21-19(22)25-12-13-5-4-6-15(10-13)24-2/h3-8,10-11H,1,9,12H2,2H3
InChIKeyNPBDUCNTJKBCHU-UHFFFAOYSA-N
XLogP4.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7358885
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2488009
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
CID 2487836

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 7691773) is 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2cccc(OC)c2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is NPBDUCNTJKBCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-3-9-22-18(23)16-11-14(20)7-8-17(16)21-19(22)25-12-13-5-4-6-15(10-13)24-2/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 372.88 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 7691773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).