(6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H30N2O2S — CID 1337234

About (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1337234) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 1337234
• Molecular Formula: C23H30N2O2S
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.20
• IUPAC Name: (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1C)CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C23H30N2O2S/c1-13-7-10-18(14(2)11-13)25-21(27)20-17-9-8-16(23(4,5)6)12-19(17)28-22(20)24-15(3)26/h7,10-11,16H,8-9,12H2,1-6H3,(H,24,26)(H,25,27)/t16-/m1/s1
• InChIKey: UTKDMFHGYSBJRV-MRXNPFEDSA-N
• XLogP: 5.73
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1337234) is (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1C)CC[C@@H](C(C)(C)C)C2.

What is the InChIKey of (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UTKDMFHGYSBJRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-13-7-10-18(14(2)11-13)25-21(27)20-17-9-8-16(23(4,5)6)12-19(17)28-22(20)24-15(3)26/h7,10-11,16H,8-9,12H2,1-6H3,(H,24,26)(H,25,27)/t16-/m1/s1.

What are the key properties of (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 398.57 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-acetamido-6-tert-butyl-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).