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

C26H30N2O6S — CID 18863962

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

ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18863962) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18863962
• Molecular Formula: C26H30N2O6S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.18
• IUPAC Name: ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CCC(CC)C2
• InChI: InChI=1S/C26H30N2O6S/c1-6-15-8-9-18-21(13-15)35-25(22(18)26(30)34-7-2)28-24(29)17(14-27)10-16-11-19(31-3)23(33-5)20(12-16)32-4/h10-12,15H,6-9,13H2,1-5H3,(H,28,29)/b17-10+
• InChIKey: IADVZCFKHZKCSB-LICLKQGHSA-N
• XLogP: 5.01
• TPSA: 106.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18863962) is ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-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-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(OC)c(OC)c(OC)c2)sc2c1CCC(CC)C2.

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

The InChIKey is IADVZCFKHZKCSB-LICLKQGHSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-6-15-8-9-18-21(13-15)35-25(22(18)26(30)34-7-2)28-24(29)17(14-27)10-16-11-19(31-3)23(33-5)20(12-16)32-4/h10-12,15H,6-9,13H2,1-5H3,(H,28,29)/b17-10+.

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

ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18863962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).