3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid

C23H17N3O3S — CID 1207158

IUPAC3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H17N3O3S/c27-20(24-17-10-6-9-16(13-17)23(28)29)14-30-22-18-11-4-5-12-19(18)25-21(26-22)15-7-2-1-3-8-15/h1-13H,14H2,(H,24,27)(H,28,29)
InChIKeyJSFNAZLAZZIAAM-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.73
Rot. Bonds6

About 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid

3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 1207158) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID1207158
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H17N3O3S/c27-20(24-17-10-6-9-16(13-17)23(28)29)14-30-22-18-11-4-5-12-19(18)25-21(26-22)15-7-2-1-3-8-15/h1-13H,14H2,(H,24,27)(H,28,29)
InChIKeyJSFNAZLAZZIAAM-UHFFFAOYSA-N
XLogP4.73
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic 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 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid (CID 1207158) is 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is JSFNAZLAZZIAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c27-20(24-17-10-6-9-16(13-17)23(28)29)14-30-22-18-11-4-5-12-19(18)25-21(26-22)15-7-2-1-3-8-15/h1-13H,14H2,(H,24,27)(H,28,29).
What are the key properties of 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 415.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 1207158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).