methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate

C25H24N2O4S — CID 4604595

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

methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate (PubChem CID 4604595) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
• PubChem CID: 4604595
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)cc1
• InChI: InChI=1S/C25H24N2O4S/c1-15-8-13-19-20(14-15)32-24(27-22(28)16-6-4-3-5-7-16)21(19)23(29)26-18-11-9-17(10-12-18)25(30)31-2/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,26,29)(H,27,28)
• InChIKey: FEQVJODOEFYPOB-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate (CID 4604595) is methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate.

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

The canonical SMILES for methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)cc1.

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

The InChIKey is FEQVJODOEFYPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15-8-13-19-20(14-15)32-24(27-22(28)16-6-4-3-5-7-16)21(19)23(29)26-18-11-9-17(10-12-18)25(30)31-2/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,26,29)(H,27,28).

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

methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate has a molecular weight of 448.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 4604595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).