[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid

C22H15BrClN3O4S — CID 122504906

IUPAC[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid
SMILESCc1cc(Br)c2ncn(N(C(=O)O)c3cc(Cl)ccc3S(=O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C22H15BrClN3O4S/c1-13-9-16-20(17(23)10-13)25-12-26(21(16)28)27(22(29)30)18-11-14(24)7-8-19(18)32(31)15-5-3-2-4-6-15/h2-12H,1H3,(H,29,30)
InChIKeyDSVBRLKITVWAPI-UHFFFAOYSA-N
MW532.80 g/mol
LogP5.24
Rot. Bonds4

About [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid

[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid (PubChem CID 122504906) has the molecular formula C22H15BrClN3O4S and a molecular weight of 532.80 g/mol. Its IUPAC name is [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid.

Molecular Properties

Compound Name[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid
PubChem CID122504906
Molecular FormulaC22H15BrClN3O4S
Molecular Weight532.80 g/mol
Exact Mass530.97
IUPAC Name[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid
SMILESCc1cc(Br)c2ncn(N(C(=O)O)c3cc(Cl)ccc3S(=O)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C22H15BrClN3O4S/c1-13-9-16-20(17(23)10-13)25-12-26(21(16)28)27(22(29)30)18-11-14(24)7-8-19(18)32(31)15-5-3-2-4-6-15/h2-12H,1H3,(H,29,30)
InChIKeyDSVBRLKITVWAPI-UHFFFAOYSA-N
XLogP5.24
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid?
The IUPAC name of [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid (CID 122504906) is [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid.
What is the SMILES notation for [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid?
The canonical SMILES for [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid is Cc1cc(Br)c2ncn(N(C(=O)O)c3cc(Cl)ccc3S(=O)c3ccccc3)c(=O)c2c1.
What is the InChIKey of [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid?
The InChIKey is DSVBRLKITVWAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O4S/c1-13-9-16-20(17(23)10-13)25-12-26(21(16)28)27(22(29)30)18-11-14(24)7-8-19(18)32(31)15-5-3-2-4-6-15/h2-12H,1H3,(H,29,30).
What are the key properties of [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid?
[2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid has a molecular weight of 532.80 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfinyl)-5-chlorophenyl]-(8-bromo-6-methyl-4-oxoquinazolin-3-yl)carbamic acid is sourced from PubChem (CID 122504906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).