[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C26H27NO5S2 — CID 3670903

About [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3670903) has the molecular formula C26H27NO5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 3670903
• Molecular Formula: C26H27NO5S2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.13
• IUPAC Name: [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)sc(C)c1-c1ccc(C)cc1
• InChI: InChI=1S/C26H27NO5S2/c1-4-31-26(30)23-22(17-11-9-15(2)10-12-17)16(3)33-24(23)27-21(28)14-32-25(29)20-13-18-7-5-6-8-19(18)34-20/h9-13H,4-8,14H2,1-3H3,(H,27,28)
• InChIKey: DXMAANICVADRLB-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3670903) is [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)sc(C)c1-c1ccc(C)cc1.

What is the InChIKey of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is DXMAANICVADRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S2/c1-4-31-26(30)23-22(17-11-9-15(2)10-12-17)16(3)33-24(23)27-21(28)14-32-25(29)20-13-18-7-5-6-8-19(18)34-20/h9-13H,4-8,14H2,1-3H3,(H,27,28).

What are the key properties of [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-ethoxycarbonyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3670903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).