(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide

C23H14Cl2N4O4S — CID 21382694

About (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 21382694) has the molecular formula C23H14Cl2N4O4S and a molecular weight of 513.36 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 21382694
• Molecular Formula: C23H14Cl2N4O4S
• Molecular Weight: 513.36 g/mol
• Exact Mass: 512.01
• IUPAC Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: N#C/C(=C\c1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C23H14Cl2N4O4S/c24-17-9-19(29(31)32)18(25)8-15(17)20-6-5-13(33-20)7-12(10-26)22(30)28-23-16(11-27)14-3-1-2-4-21(14)34-23/h5-9H,1-4H2,(H,28,30)/b12-7+
• InChIKey: LZMVHOSEMUFEOS-KPKJPENVSA-N
• XLogP: 6.52
• TPSA: 132.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.36
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 21382694) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2cc(Cl)c([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is LZMVHOSEMUFEOS-KPKJPENVSA-N. The full InChI is InChI=1S/C23H14Cl2N4O4S/c24-17-9-19(29(31)32)18(25)8-15(17)20-6-5-13(33-20)7-12(10-26)22(30)28-23-16(11-27)14-3-1-2-4-21(14)34-23/h5-9H,1-4H2,(H,28,30)/b12-7+.

What are the key properties of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide?

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 513.36 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 21382694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).