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

C23H18ClN3O3S — CID 18863998

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

2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18863998) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 18863998
• Molecular Formula: C23H18ClN3O3S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.08
• IUPAC Name: 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
• InChI: InChI=1S/C23H18ClN3O3S/c24-17-7-3-1-5-15(17)18-10-9-14(30-18)11-13(12-25)22(29)27-23-20(21(26)28)16-6-2-4-8-19(16)31-23/h1,3,5,7,9-11H,2,4,6,8H2,(H2,26,28)(H,27,29)/b13-11+
• InChIKey: CQTOMXZDINTKTQ-ACCUITESSA-N
• XLogP: 5.18
• TPSA: 109.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	5.18
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)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18863998) is 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.

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

The InChIKey is CQTOMXZDINTKTQ-ACCUITESSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c24-17-7-3-1-5-15(17)18-10-9-14(30-18)11-13(12-25)22(29)27-23-20(21(26)28)16-6-2-4-8-19(16)31-23/h1,3,5,7,9-11H,2,4,6,8H2,(H2,26,28)(H,27,29)/b13-11+.

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

2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 451.94 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18863998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).