ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H31NO5S — CID 5046303

About ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5046303) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5046303
• Molecular Formula: C25H31NO5S
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.19
• IUPAC Name: ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCC)c(OCC)c2)sc2c1CCC(C)C2
• InChI: InChI=1S/C25H31NO5S/c1-5-29-19-12-9-17(15-20(19)30-6-2)10-13-22(27)26-24-23(25(28)31-7-3)18-11-8-16(4)14-21(18)32-24/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3,(H,26,27)
• InChIKey: ASORCHGZPWEDCL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5046303) is ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(OCC)c(OCC)c2)sc2c1CCC(C)C2.

What is the InChIKey of ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ASORCHGZPWEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-5-29-19-12-9-17(15-20(19)30-6-2)10-13-22(27)26-24-23(25(28)31-7-3)18-11-8-16(4)14-21(18)32-24/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3,(H,26,27).

What are the key properties of ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5046303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).