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

C19H16ClFN2O2S — CID 4819889

IUPAC6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ccc(OC)c(F)c2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C19H16ClFN2O2S/c1-3-8-23-18(24)14-10-13(20)5-6-16(14)22-19(23)26-11-12-4-7-17(25-2)15(21)9-12/h3-7,9-10H,1,8,11H2,2H3
InChIKeyLFTDDONDILSISM-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.68
Rot. Bonds6

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

6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 4819889) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID4819889
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ccc(OC)c(F)c2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C19H16ClFN2O2S/c1-3-8-23-18(24)14-10-13(20)5-6-16(14)22-19(23)26-11-12-4-7-17(25-2)15(21)9-12/h3-7,9-10H,1,8,11H2,2H3
InChIKeyLFTDDONDILSISM-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.68
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-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691773
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 18123572
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
CID 8537404
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7358885
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 8947099
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 4819889) is 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2ccc(OC)c(F)c2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is LFTDDONDILSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-3-8-23-18(24)14-10-13(20)5-6-16(14)22-19(23)26-11-12-4-7-17(25-2)15(21)9-12/h3-7,9-10H,1,8,11H2,2H3.
What are the key properties of 6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 390.87 g/mol, XLogP of 4.68, 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-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 4819889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).