(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide

C29H27N3O3S — CID 6079435

About (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 6079435) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 6079435
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C29H27N3O3S/c1-3-34-26-15-20(11-12-25(26)35-18-21-8-6-7-19(2)13-21)14-22(16-30)28(33)32-29-24(17-31)23-9-4-5-10-27(23)36-29/h6-8,11-15H,3-5,9-10,18H2,1-2H3,(H,32,33)/b22-14+
• InChIKey: LCIPKIMKRREIQY-HYARGMPZSA-N
• XLogP: 6.33
• TPSA: 95.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 6079435) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1cccc(C)c1.

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

The InChIKey is LCIPKIMKRREIQY-HYARGMPZSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-3-34-26-15-20(11-12-25(26)35-18-21-8-6-7-19(2)13-21)14-22(16-30)28(33)32-29-24(17-31)23-9-4-5-10-27(23)36-29/h6-8,11-15H,3-5,9-10,18H2,1-2H3,(H,32,33)/b22-14+.

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

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 497.62 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6079435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).