(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate

C19H17BrN2O4S2 — CID 2441123

IUPAC(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate
SMILESC=CCn1c(SCCS(=O)(=O)Oc2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C19H17BrN2O4S2/c1-2-11-22-18(23)16-5-3-4-6-17(16)21-19(22)27-12-13-28(24,25)26-15-9-7-14(20)8-10-15/h2-10H,1,11-13H2
InChIKeyGVUUPOVTKGOJDM-UHFFFAOYSA-N
MW481.39 g/mol
LogP3.85
Rot. Bonds8

About (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate

(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate (PubChem CID 2441123) has the molecular formula C19H17BrN2O4S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate
PubChem CID2441123
Molecular FormulaC19H17BrN2O4S2
Molecular Weight481.39 g/mol
Exact Mass479.98
IUPAC Name(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate
SMILESC=CCn1c(SCCS(=O)(=O)Oc2ccc(Br)cc2)nc2ccccc2c1=O
InChIInChI=1S/C19H17BrN2O4S2/c1-2-11-22-18(23)16-5-3-4-6-17(16)21-19(22)27-12-13-28(24,25)26-15-9-7-14(20)8-10-15/h2-10H,1,11-13H2
InChIKeyGVUUPOVTKGOJDM-UHFFFAOYSA-N
XLogP3.85
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[2-(4-bromophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3365241
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24578384
3-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36562761
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 41361138
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate?
The IUPAC name of (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate (CID 2441123) is (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate.
What is the SMILES notation for (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate?
The canonical SMILES for (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate is C=CCn1c(SCCS(=O)(=O)Oc2ccc(Br)cc2)nc2ccccc2c1=O.
What is the InChIKey of (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate?
The InChIKey is GVUUPOVTKGOJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4S2/c1-2-11-22-18(23)16-5-3-4-6-17(16)21-19(22)27-12-13-28(24,25)26-15-9-7-14(20)8-10-15/h2-10H,1,11-13H2.
What are the key properties of (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate?
(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate has a molecular weight of 481.39 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate is sourced from PubChem (CID 2441123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).