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

C34H38N2O2S — CID 126095076

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

(6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126095076) has the molecular formula C34H38N2O2S and a molecular weight of 538.76 g/mol. Its IUPAC name is (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126095076
• Molecular Formula: C34H38N2O2S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.27
• IUPAC Name: (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCCCOc1ccc2ccccc2c1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C34H38N2O2S/c1-5-6-20-38-29-19-16-23-12-10-11-15-26(23)28(29)22-35-33-31(32(37)36-25-13-8-7-9-14-25)27-18-17-24(34(2,3)4)21-30(27)39-33/h7-16,19,22,24H,5-6,17-18,20-21H2,1-4H3,(H,36,37)/t24-/m0/s1
• InChIKey: XOZSIANYPCURBJ-DEOSSOPVSA-N
• XLogP: 9.23
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126095076) is (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCOc1ccc2ccccc2c1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2.

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

The InChIKey is XOZSIANYPCURBJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H38N2O2S/c1-5-6-20-38-29-19-16-23-12-10-11-15-26(23)28(29)22-35-33-31(32(37)36-25-13-8-7-9-14-25)27-18-17-24(34(2,3)4)21-30(27)39-33/h7-16,19,22,24H,5-6,17-18,20-21H2,1-4H3,(H,36,37)/t24-/m0/s1.

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

(6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 9.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[(2-butoxynaphthalen-1-yl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126095076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).