ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C25H28N2O3S2 — CID 4611915

About ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 4611915) has the molecular formula C25H28N2O3S2 and a molecular weight of 468.64 g/mol. Its IUPAC name is ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• PubChem CID: 4611915
• Molecular Formula: C25H28N2O3S2
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.15
• IUPAC Name: ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCC(C)C3)cc1
• InChI: InChI=1S/C25H28N2O3S2/c1-4-30-25(29)17-6-8-18(9-7-17)27-23(28)22-19-10-5-15(2)13-20(19)32-24(22)26-14-21-16(3)11-12-31-21/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3,(H,27,28)
• InChIKey: OYBPXFTUCINYOQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 4611915) is ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c(NCc3sccc3C)sc3c2CCC(C)C3)cc1.

What is the InChIKey of ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

The InChIKey is OYBPXFTUCINYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S2/c1-4-30-25(29)17-6-8-18(9-7-17)27-23(28)22-19-10-5-15(2)13-20(19)32-24(22)26-14-21-16(3)11-12-31-21/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3,(H,27,28).

What are the key properties of ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?

ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 468.64 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-methyl-2-[(3-methylthiophen-2-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 4611915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).