(6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C32H34N2O2S — CID 126090234

About (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126090234) has the molecular formula C32H34N2O2S and a molecular weight of 510.70 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126090234
• Molecular Formula: C32H34N2O2S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.23
• IUPAC Name: (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc12
• InChI: InChI=1S/C32H34N2O2S/c1-5-36-27-18-15-21(24-13-9-10-14-25(24)27)20-33-31-29(30(35)34-23-11-7-6-8-12-23)26-17-16-22(32(2,3)4)19-28(26)37-31/h6-15,18,20,22H,5,16-17,19H2,1-4H3,(H,34,35)/t22-/m1/s1
• InChIKey: OUHMPWSJGPLLEY-JOCHJYFZSA-N
• XLogP: 8.45
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126090234) is (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c2ccccc12.

What is the InChIKey of (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is OUHMPWSJGPLLEY-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34N2O2S/c1-5-36-27-18-15-21(24-13-9-10-14-25(24)27)20-33-31-29(30(35)34-23-11-7-6-8-12-23)26-17-16-22(32(2,3)4)19-28(26)37-31/h6-15,18,20,22H,5,16-17,19H2,1-4H3,(H,34,35)/t22-/m1/s1.

What are the key properties of (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126090234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).