2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H36N2O3S — CID 3715886

About 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3715886) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 3715886
• Molecular Formula: C29H36N2O3S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.24
• IUPAC Name: 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccccc1NC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCC(C)C2
• InChI: InChI=1S/C29H36N2O3S/c1-3-34-23-7-5-4-6-22(23)30-26(32)25-21-9-8-17(2)10-24(21)35-27(25)31-28(33)29-14-18-11-19(15-29)13-20(12-18)16-29/h4-7,17-20H,3,8-16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: PCSFHJKGCZEHLK-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3715886) is 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCC(C)C2.

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

The InChIKey is PCSFHJKGCZEHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-3-34-23-7-5-4-6-22(23)30-26(32)25-21-9-8-17(2)10-24(21)35-27(25)31-28(33)29-14-18-11-19(15-29)13-20(12-18)16-29/h4-7,17-20H,3,8-16H2,1-2H3,(H,30,32)(H,31,33).

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

2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 492.69 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3715886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).