6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30ClN3O2S — CID 16722090

About 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 16722090) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 16722090
• Molecular Formula: C23H30ClN3O2S
• Molecular Weight: 448.03 g/mol
• Exact Mass: 447.17
• IUPAC Name: 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CN(C)CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC(C(C)(C)C)C2
• InChI: InChI=1S/C23H30ClN3O2S/c1-23(2,3)14-10-11-15-18(12-14)30-22(26-19(28)13-27(4)5)20(15)21(29)25-17-9-7-6-8-16(17)24/h6-9,14H,10-13H2,1-5H3,(H,25,29)(H,26,28)
• InChIKey: NMPDSIZNJLGZDF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 16722090) is 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(C)CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC(C(C)(C)C)C2.

What is the InChIKey of 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is NMPDSIZNJLGZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-23(2,3)14-10-11-15-18(12-14)30-22(26-19(28)13-27(4)5)20(15)21(29)25-17-9-7-6-8-16(17)24/h6-9,14H,10-13H2,1-5H3,(H,25,29)(H,26,28).

What are the key properties of 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 448.03 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-(2-chlorophenyl)-2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 16722090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).