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

C20H16ClNO4S — CID 22148312

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

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid (PubChem CID 22148312) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
• PubChem CID: 22148312
• Molecular Formula: C20H16ClNO4S
• Molecular Weight: 401.87 g/mol
• Exact Mass: 401.05
• IUPAC Name: (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid
• SMILES: Cc1cc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)c(C)o1
• InChI: InChI=1S/C20H16ClNO4S/c1-11-9-15(12(2)26-11)19(23)22-17(20(24)25)10-13-7-8-18(27-13)14-5-3-4-6-16(14)21/h3-10H,1-2H3,(H,22,23)(H,24,25)/b17-10-
• InChIKey: PLBWDYUPICVQLF-YVLHZVERSA-N
• XLogP: 5.13
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.87
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid?

The IUPAC name of (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid (CID 22148312) is (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid.

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

The canonical SMILES for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid is Cc1cc(C(=O)N/C(=C\c2ccc(-c3ccccc3Cl)s2)C(=O)O)c(C)o1.

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

The InChIKey is PLBWDYUPICVQLF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-11-9-15(12(2)26-11)19(23)22-17(20(24)25)10-13-7-8-18(27-13)14-5-3-4-6-16(14)21/h3-10H,1-2H3,(H,22,23)(H,24,25)/b17-10-.

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

(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid has a molecular weight of 401.87 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]prop-2-enoic acid is sourced from PubChem (CID 22148312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).