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

C26H24Cl2N2O2S — CID 17117834

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

(E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17117834) has the molecular formula C26H24Cl2N2O2S and a molecular weight of 499.46 g/mol. Its IUPAC name is (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17117834
• Molecular Formula: C26H24Cl2N2O2S
• Molecular Weight: 499.46 g/mol
• Exact Mass: 498.09
• IUPAC Name: (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1
• InChI: InChI=1S/C26H24Cl2N2O2S/c1-26(2,3)16-4-7-20-21(14-29)25(33-23(20)12-16)30-24(31)9-6-19-5-8-22(32-19)15-10-17(27)13-18(28)11-15/h5-6,8-11,13,16H,4,7,12H2,1-3H3,(H,30,31)/b9-6+
• InChIKey: SFTFXIIWPNAERM-RMKNXTFCSA-N
• XLogP: 7.99
• TPSA: 66.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17117834) is (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is CC(C)(C)C1CCc2c(sc(NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1.

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

The InChIKey is SFTFXIIWPNAERM-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2S/c1-26(2,3)16-4-7-20-21(14-29)25(33-23(20)12-16)30-24(31)9-6-19-5-8-22(32-19)15-10-17(27)13-18(28)11-15/h5-6,8-11,13,16H,4,7,12H2,1-3H3,(H,30,31)/b9-6+.

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

(E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 499.46 g/mol, XLogP of 7.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17117834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).