2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H17Cl2N3O3S — CID 18864002

About 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18864002) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18864002
• Molecular Formula: C23H17Cl2N3O3S
• Molecular Weight: 486.38 g/mol
• Exact Mass: 485.04
• IUPAC Name: 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
• InChI: InChI=1S/C23H17Cl2N3O3S/c24-13-5-7-15(17(25)10-13)18-8-6-14(31-18)9-12(11-26)22(30)28-23-20(21(27)29)16-3-1-2-4-19(16)32-23/h5-10H,1-4H2,(H2,27,29)(H,28,30)/b12-9+
• InChIKey: CEGHOCIFYSSFNT-FMIVXFBMSA-N
• XLogP: 5.84
• TPSA: 109.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18864002) is 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.

What is the InChIKey of 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is CEGHOCIFYSSFNT-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c24-13-5-7-15(17(25)10-13)18-8-6-14(31-18)9-12(11-26)22(30)28-23-20(21(27)29)16-3-1-2-4-19(16)32-23/h5-10H,1-4H2,(H2,27,29)(H,28,30)/b12-9+.

What are the key properties of 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 486.38 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18864002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).