2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

C19H14BrFN2O3S — CID 4796012

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCc2ccc(Br)cc2F)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C19H14BrFN2O3S/c1-2-7-23-17(24)14-6-4-11(18(25)26)8-16(14)22-19(23)27-10-12-3-5-13(20)9-15(12)21/h2-6,8-9H,1,7,10H2,(H,25,26)
InChIKeyYQRAVRPYKSGYFO-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.47
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 4796012) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID4796012
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCc2ccc(Br)cc2F)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C19H14BrFN2O3S/c1-2-7-23-17(24)14-6-4-11(18(25)26)8-16(14)22-19(23)27-10-12-3-5-13(20)9-15(12)21/h2-6,8-9H,1,7,10H2,(H,25,26)
InChIKeyYQRAVRPYKSGYFO-UHFFFAOYSA-N
XLogP4.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid (CID 4796012) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCc2ccc(Br)cc2F)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is YQRAVRPYKSGYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c1-2-7-23-17(24)14-6-4-11(18(25)26)8-16(14)22-19(23)27-10-12-3-5-13(20)9-15(12)21/h2-6,8-9H,1,7,10H2,(H,25,26).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 449.30 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 4796012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).