ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C28H21N3O6S — CID 3729179

About ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 3729179) has the molecular formula C28H21N3O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 3729179
• Molecular Formula: C28H21N3O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.12
• IUPAC Name: ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C#N)=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C28H21N3O6S/c1-3-36-28(33)25-22(18-10-8-17(2)9-11-18)16-38-27(25)30-26(32)19(15-29)14-20-12-13-24(37-20)21-6-4-5-7-23(21)31(34)35/h4-14,16H,3H2,1-2H3,(H,30,32)
• InChIKey: CZFDLCSKHHKNTJ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 135.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 3729179) is ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C#N)=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is CZFDLCSKHHKNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6S/c1-3-36-28(33)25-22(18-10-8-17(2)9-11-18)16-38-27(25)30-26(32)19(15-29)14-20-12-13-24(37-20)21-6-4-5-7-23(21)31(34)35/h4-14,16H,3H2,1-2H3,(H,30,32).

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

ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 527.56 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3729179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).