2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H26N2O4S — CID 2919598

About 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2919598) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2919598
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)c1
• InChI: InChI=1S/C25H26N2O4S/c1-15-9-11-18-21(13-15)32-25(27-23(28)16-7-5-4-6-8-16)22(18)24(29)26-19-14-17(30-2)10-12-20(19)31-3/h4-8,10,12,14-15H,9,11,13H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: HIUQJHUFOHKTID-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2919598) is 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(OC)c(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC(C)C3)c1.

What is the InChIKey of 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is HIUQJHUFOHKTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-15-9-11-18-21(13-15)32-25(27-23(28)16-7-5-4-6-8-16)22(18)24(29)26-19-14-17(30-2)10-12-20(19)31-3/h4-8,10,12,14-15H,9,11,13H2,1-3H3,(H,26,29)(H,27,28).

What are the key properties of 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2919598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).