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

C20H18ClFN2OS — CID 3596266

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

3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 3596266) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• PubChem CID: 3596266
• Molecular Formula: C20H18ClFN2OS
• Molecular Weight: 388.90 g/mol
• Exact Mass: 388.08
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
• SMILES: CCC1CCc2c(sc(NC(=O)C=Cc3c(F)cccc3Cl)c2C#N)C1
• InChI: InChI=1S/C20H18ClFN2OS/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)
• InChIKey: PZTIKTPOWLSFEZ-UHFFFAOYSA-N
• XLogP: 5.58
• 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	388.90
LogP ≤ 5	5.58
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 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 3596266) is 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is CCC1CCc2c(sc(NC(=O)C=Cc3c(F)cccc3Cl)c2C#N)C1.

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

The InChIKey is PZTIKTPOWLSFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/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).

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

3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 388.90 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 3596266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).