(E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide

C32H42ClN3O2S — CID 163872440

About (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide

(E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide (PubChem CID 163872440) has the molecular formula C32H42ClN3O2S and a molecular weight of 568.23 g/mol. Its IUPAC name is (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide
• PubChem CID: 163872440
• Molecular Formula: C32H42ClN3O2S
• Molecular Weight: 568.23 g/mol
• Exact Mass: 567.27
• IUPAC Name: (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide
• SMILES: CN(C)c1ccc2c(c1)C(C)(C)c1cc(/C=C(\C#N)C(=O)NCCOCCC3CC3CCCCCCCl)sc1-2
• InChI: InChI=1S/C32H42ClN3O2S/c1-32(2)28-19-25(36(3)4)10-11-27(28)30-29(32)20-26(39-30)18-24(21-34)31(37)35-14-16-38-15-12-23-17-22(23)9-7-5-6-8-13-33/h10-11,18-20,22-23H,5-9,12-17H2,1-4H3,(H,35,37)/b24-18+
• InChIKey: PLZUWJNFSFKATH-HKOYGPOVSA-N
• XLogP: 7.38
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.23
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide (CID 163872440) is (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide is CN(C)c1ccc2c(c1)C(C)(C)c1cc(/C=C(\C#N)C(=O)NCCOCCC3CC3CCCCCCCl)sc1-2.

What is the InChIKey of (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide?

The InChIKey is PLZUWJNFSFKATH-HKOYGPOVSA-N. The full InChI is InChI=1S/C32H42ClN3O2S/c1-32(2)28-19-25(36(3)4)10-11-27(28)30-29(32)20-26(39-30)18-24(21-34)31(37)35-14-16-38-15-12-23-17-22(23)9-7-5-6-8-13-33/h10-11,18-20,22-23H,5-9,12-17H2,1-4H3,(H,35,37)/b24-18+.

What are the key properties of (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide?

(E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide has a molecular weight of 568.23 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-[2-(6-chlorohexyl)cyclopropyl]ethoxy]ethyl]-2-cyano-3-[6-(dimethylamino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 163872440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).