(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide

C20H18Cl2N2OS — CID 6297972

About (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide

(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 6297972) has the molecular formula C20H18Cl2N2OS and a molecular weight of 405.35 g/mol. Its IUPAC name is (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
• PubChem CID: 6297972
• Molecular Formula: C20H18Cl2N2OS
• Molecular Weight: 405.35 g/mol
• Exact Mass: 404.05
• IUPAC Name: (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
• SMILES: CCC1CCc2c(sc(NC(=O)/C=C/c3c(Cl)cccc3Cl)c2C#N)C1
• InChI: InChI=1S/C20H18Cl2N2OS/c1-2-12-6-7-13-15(11-23)20(26-18(13)10-12)24-19(25)9-8-14-16(21)4-3-5-17(14)22/h3-5,8-9,12H,2,6-7,10H2,1H3,(H,24,25)/b9-8+
• InChIKey: RILQZPZOZXSQIV-CMDGGOBGSA-N
• XLogP: 6.09
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.35
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide (CID 6297972) is (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide is CCC1CCc2c(sc(NC(=O)/C=C/c3c(Cl)cccc3Cl)c2C#N)C1.

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

The InChIKey is RILQZPZOZXSQIV-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS/c1-2-12-6-7-13-15(11-23)20(26-18(13)10-12)24-19(25)9-8-14-16(21)4-3-5-17(14)22/h3-5,8-9,12H,2,6-7,10H2,1H3,(H,24,25)/b9-8+.

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

(E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 405.35 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 6297972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).