ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H26N2O3S — CID 18864177

About ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18864177) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18864177
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccc3ccccc23)sc2c1CCC(CC)C2
• InChI: InChI=1S/C27H26N2O3S/c1-3-17-12-13-22-23(14-17)33-26(24(22)27(31)32-4-2)29-25(30)20(16-28)15-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,15,17H,3-4,12-14H2,1-2H3,(H,29,30)/b20-15+
• InChIKey: YQGDUMLWVJPVNP-HMMYKYKNSA-N
• XLogP: 6.14
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18864177) is ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccc3ccccc23)sc2c1CCC(CC)C2.

What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is YQGDUMLWVJPVNP-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-3-17-12-13-22-23(14-17)33-26(24(22)27(31)32-4-2)29-25(30)20(16-28)15-19-10-7-9-18-8-5-6-11-21(18)19/h5-11,15,17H,3-4,12-14H2,1-2H3,(H,29,30)/b20-15+.

What are the key properties of ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18864177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).