(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid

C20H13ClFNO3S — CID 58631892

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

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid (PubChem CID 58631892) has the molecular formula C20H13ClFNO3S and a molecular weight of 401.85 g/mol. Its IUPAC name is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
• PubChem CID: 58631892
• Molecular Formula: C20H13ClFNO3S
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.03
• IUPAC Name: (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
• SMILES: O=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1cccc(F)c1
• InChI: InChI=1S/C20H13ClFNO3S/c21-16-7-2-1-6-15(16)18-9-8-14(27-18)11-17(20(25)26)23-19(24)12-4-3-5-13(22)10-12/h1-11H,(H,23,24)(H,25,26)/b17-11-
• InChIKey: PMJKBXRMLFQWBZ-BOPFTXTBSA-N
• XLogP: 5.06
• 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	401.85
LogP ≤ 5	5.06
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 (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid?

The IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid (CID 58631892) is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid.

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

The canonical SMILES for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1cccc(F)c1.

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

The InChIKey is PMJKBXRMLFQWBZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H13ClFNO3S/c21-16-7-2-1-6-15(16)18-9-8-14(27-18)11-17(20(25)26)23-19(24)12-4-3-5-13(22)10-12/h1-11H,(H,23,24)(H,25,26)/b17-11-.

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

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid has a molecular weight of 401.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 58631892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).