(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid

C20H13Cl2NO3S — CID 22148254

About (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid

(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 22148254) has the molecular formula C20H13Cl2NO3S and a molecular weight of 418.30 g/mol. Its IUPAC name is (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 22148254
• Molecular Formula: C20H13Cl2NO3S
• Molecular Weight: 418.30 g/mol
• Exact Mass: 417.00
• IUPAC Name: (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
• SMILES: O=C(O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H13Cl2NO3S/c21-15-7-3-1-5-13(15)18-10-9-12(27-18)11-17(20(25)26)23-19(24)14-6-2-4-8-16(14)22/h1-11H,(H,23,24)(H,25,26)/b17-11+
• InChIKey: YMFJXWXWNAXVAD-GZTJUZNOSA-N
• XLogP: 5.58
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.30
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 22148254) is (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1Cl.

What is the InChIKey of (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

The InChIKey is YMFJXWXWNAXVAD-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H13Cl2NO3S/c21-15-7-3-1-5-13(15)18-10-9-12(27-18)11-17(20(25)26)23-19(24)14-6-2-4-8-16(14)22/h1-11H,(H,23,24)(H,25,26)/b17-11+.

What are the key properties of (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

(E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 418.30 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2-chlorobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22148254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).