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

C23H25N3O3S — CID 6163312

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

(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6163312) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 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-(3-nitrophenyl)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-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 6163312
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1
• InChI: InChI=1S/C23H25N3O3S/c1-4-23(2,3)16-9-10-18-19(14-24)22(30-20(18)13-16)25-21(27)11-8-15-6-5-7-17(12-15)26(28)29/h5-8,11-12,16H,4,9-10,13H2,1-3H3,(H,25,27)/b11-8+
• InChIKey: GWFSZUGYVZRFIX-DHZHZOJOSA-N
• XLogP: 5.72
• TPSA: 96.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)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-(3-nitrophenyl)prop-2-enamide (CID 6163312) is (E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3-nitrophenyl)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-(3-nitrophenyl)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-(3-nitrophenyl)prop-2-enamide is CCC(C)(C)C1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)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-(3-nitrophenyl)prop-2-enamide?

The InChIKey is GWFSZUGYVZRFIX-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-23(2,3)16-9-10-18-19(14-24)22(30-20(18)13-16)25-21(27)11-8-15-6-5-7-17(12-15)26(28)29/h5-8,11-12,16H,4,9-10,13H2,1-3H3,(H,25,27)/b11-8+.

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-(3-nitrophenyl)prop-2-enamide?

(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 423.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6163312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).