(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide

C23H25FN2OS — CID 6156035

About (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6156035) has the molecular formula C23H25FN2OS and a molecular weight of 396.53 g/mol. Its IUPAC name is (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 6156035
• Molecular Formula: C23H25FN2OS
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.17
• IUPAC Name: (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)/C=C/c3ccc(F)cc3)c2C#N)C1
• InChI: InChI=1S/C23H25FN2OS/c1-4-23(2,3)16-8-11-18-19(14-25)22(28-20(18)13-16)26-21(27)12-7-15-5-9-17(24)10-6-15/h5-7,9-10,12,16H,4,8,11,13H2,1-3H3,(H,26,27)/b12-7+
• InChIKey: ZQLZYBAXCQWNPN-KPKJPENVSA-N
• XLogP: 5.95
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.95
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-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 6156035) is (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide is CCC(C)(C)C1CCc2c(sc(NC(=O)/C=C/c3ccc(F)cc3)c2C#N)C1.

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

The InChIKey is ZQLZYBAXCQWNPN-KPKJPENVSA-N. The full InChI is InChI=1S/C23H25FN2OS/c1-4-23(2,3)16-8-11-18-19(14-25)22(28-20(18)13-16)26-21(27)12-7-15-5-9-17(24)10-6-15/h5-7,9-10,12,16H,4,8,11,13H2,1-3H3,(H,26,27)/b12-7+.

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

(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 396.53 g/mol, XLogP of 5.95, 5 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-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6156035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).