4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid

C26H21N3O4S — CID 2128508

IUPAC4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C26H21N3O4S/c1-2-14-29-24(31)20-13-12-18(25(32)33)15-22(20)28-26(29)34-16-23(30)27-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h2-13,15H,1,14,16H2,(H,27,30)(H,32,33)
InChIKeyYCNGEILJMGJVEX-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.68
Rot. Bonds8

About 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid

4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid (PubChem CID 2128508) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid
PubChem CID2128508
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid
SMILESC=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C26H21N3O4S/c1-2-14-29-24(31)20-13-12-18(25(32)33)15-22(20)28-26(29)34-16-23(30)27-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h2-13,15H,1,14,16H2,(H,27,30)(H,32,33)
InChIKeyYCNGEILJMGJVEX-UHFFFAOYSA-N
XLogP4.68
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic 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 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid?
The IUPAC name of 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid (CID 2128508) is 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid.
What is the SMILES notation for 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid?
The canonical SMILES for 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid is C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid?
The InChIKey is YCNGEILJMGJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-2-14-29-24(31)20-13-12-18(25(32)33)15-22(20)28-26(29)34-16-23(30)27-21-11-7-6-10-19(21)17-8-4-3-5-9-17/h2-13,15H,1,14,16H2,(H,27,30)(H,32,33).
What are the key properties of 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid?
4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid has a molecular weight of 471.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[2-oxo-2-(2-phenylanilino)ethyl]sulfanyl-3-prop-2-enylquinazoline-7-carboxylic acid is sourced from PubChem (CID 2128508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).