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

C31H32N2O2S — CID 26875248

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

(6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26875248) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26875248
• Molecular Formula: C31H32N2O2S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.22
• IUPAC Name: (6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1cccc(C=Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1
• InChI: InChI=1S/C31H32N2O2S/c1-31(2,3)22-15-16-25-27(18-22)36-30(32-19-20-9-7-12-23(17-20)35-4)28(25)29(34)33-26-14-8-11-21-10-5-6-13-24(21)26/h5-14,17,19,22H,15-16,18H2,1-4H3,(H,33,34)/t22-/m1/s1
• InChIKey: BXOAHEKXVQSSQL-JOCHJYFZSA-N
• XLogP: 8.06
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	8.06
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-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26875248) is (6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(C=Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CC[C@@H](C(C)(C)C)C3)c1.

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

The InChIKey is BXOAHEKXVQSSQL-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-31(2,3)22-15-16-25-27(18-22)36-30(32-19-20-9-7-12-23(17-20)35-4)28(25)29(34)33-26-14-8-11-21-10-5-6-13-24(21)26/h5-14,17,19,22H,15-16,18H2,1-4H3,(H,33,34)/t22-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 8.06, 5 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-[(3-methoxyphenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26875248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).