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

C27H36N2O3S — CID 26019539

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

(6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26019539) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26019539
• Molecular Formula: C27H36N2O3S
• Molecular Weight: 468.66 g/mol
• Exact Mass: 468.24
• IUPAC Name: (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2C(N)=O)C1
• InChI: InChI=1S/C27H36N2O3S/c1-27(2,3)19-11-14-21-22(15-19)33-26(24(21)25(28)31)29-23(30)16-32-20-12-9-18(10-13-20)17-7-5-4-6-8-17/h9-10,12-13,17,19H,4-8,11,14-16H2,1-3H3,(H2,28,31)(H,29,30)/t19-/m0/s1
• InChIKey: RYVCXUMHWLWLCB-IBGZPJMESA-N
• XLogP: 6.06
• 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	468.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26019539) is (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(C4CCCCC4)cc3)c2C(N)=O)C1.

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

The InChIKey is RYVCXUMHWLWLCB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-27(2,3)19-11-14-21-22(15-19)33-26(24(21)25(28)31)29-23(30)16-32-20-12-9-18(10-13-20)17-7-5-4-6-8-17/h9-10,12-13,17,19H,4-8,11,14-16H2,1-3H3,(H2,28,31)(H,29,30)/t19-/m0/s1.

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

(6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 468.66 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26019539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).