propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate

C25H22N2O6S — CID 17280828

About propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate

propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 17280828) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
• PubChem CID: 17280828
• Molecular Formula: C25H22N2O6S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.12
• IUPAC Name: propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3sccc3C(=O)OC(C)C)o2)cc1
• InChI: InChI=1S/C25H22N2O6S/c1-4-31-24(29)17-7-5-16(6-8-17)21-10-9-19(33-21)13-18(14-26)22(28)27-23-20(11-12-34-23)25(30)32-15(2)3/h5-13,15H,4H2,1-3H3,(H,27,28)/b18-13+
• InChIKey: MPLNXTPNJFUOJH-QGOAFFKASA-N
• XLogP: 5.30
• TPSA: 118.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate (CID 17280828) is propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3sccc3C(=O)OC(C)C)o2)cc1.

What is the InChIKey of propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?

The InChIKey is MPLNXTPNJFUOJH-QGOAFFKASA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-4-31-24(29)17-7-5-16(6-8-17)21-10-9-19(33-21)13-18(14-26)22(28)27-23-20(11-12-34-23)25(30)32-15(2)3/h5-13,15H,4H2,1-3H3,(H,27,28)/b18-13+.

What are the key properties of propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate?

propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(E)-2-cyano-3-[5-(4-ethoxycarbonylphenyl)furan-2-yl]prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17280828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).