(Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide

C20H22N2OS2 — CID 22305605

About (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide

(Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 22305605) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 22305605
• Molecular Formula: C20H22N2OS2
• Molecular Weight: 370.54 g/mol
• Exact Mass: 370.12
• IUPAC Name: (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)/C=C\c3cccs3)c2C#N)C1
• InChI: InChI=1S/C20H22N2OS2/c1-20(2,3)13-6-8-15-16(12-21)19(25-17(15)11-13)22-18(23)9-7-14-5-4-10-24-14/h4-5,7,9-10,13H,6,8,11H2,1-3H3,(H,22,23)/b9-7-
• InChIKey: BDVLMUCQMISCPS-CLFYSBASSA-N
• XLogP: 5.48
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.54
LogP ≤ 5	5.48
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 (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 22305605) is (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide is CC(C)(C)C1CCc2c(sc(NC(=O)/C=C\c3cccs3)c2C#N)C1.

What is the InChIKey of (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is BDVLMUCQMISCPS-CLFYSBASSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-20(2,3)13-6-8-15-16(12-21)19(25-17(15)11-13)22-18(23)9-7-14-5-4-10-24-14/h4-5,7,9-10,13H,6,8,11H2,1-3H3,(H,22,23)/b9-7-.

What are the key properties of (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide?

(Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 370.54 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 22305605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).