(6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C27H30N2O3S — CID 26019530

About (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26019530) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26019530
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(OCc4ccccc4)c3)c2C(N)=O)C1
• InChI: InChI=1S/C27H30N2O3S/c1-27(2,3)19-12-13-21-22(15-19)33-26(23(21)24(28)30)29-25(31)18-10-7-11-20(14-18)32-16-17-8-5-4-6-9-17/h4-11,14,19H,12-13,15-16H2,1-3H3,(H2,28,30)(H,29,31)/t19-/m1/s1
• InChIKey: YNLOGFOGEPBTHJ-LJQANCHMSA-N
• XLogP: 5.83
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26019530) is (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccc(OCc4ccccc4)c3)c2C(N)=O)C1.

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

The InChIKey is YNLOGFOGEPBTHJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-27(2,3)19-12-13-21-22(15-19)33-26(23(21)24(28)30)29-25(31)18-10-7-11-20(14-18)32-16-17-8-5-4-6-9-17/h4-11,14,19H,12-13,15-16H2,1-3H3,(H2,28,30)(H,29,31)/t19-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26019530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).