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

C33H36N2O2S — CID 126087233

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

(6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126087233) has the molecular formula C33H36N2O2S and a molecular weight of 524.73 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126087233
• Molecular Formula: C33H36N2O2S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.25
• IUPAC Name: (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)Oc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc12
• InChI: InChI=1S/C33H36N2O2S/c1-21(2)37-28-18-15-22(25-13-9-10-14-26(25)28)20-34-32-30(31(36)35-24-11-7-6-8-12-24)27-17-16-23(33(3,4)5)19-29(27)38-32/h6-15,18,20-21,23H,16-17,19H2,1-5H3,(H,35,36)/t23-/m0/s1
• InChIKey: NZCZWGPHNJGCOE-QHCPKHFHSA-N
• XLogP: 8.84
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	8.84
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 (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126087233) is (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c2ccccc12.

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

The InChIKey is NZCZWGPHNJGCOE-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36N2O2S/c1-21(2)37-28-18-15-22(25-13-9-10-14-26(25)28)20-34-32-30(31(36)35-24-11-7-6-8-12-24)27-17-16-23(33(3,4)5)19-29(27)38-32/h6-15,18,20-21,23H,16-17,19H2,1-5H3,(H,35,36)/t23-/m0/s1.

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

(6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 524.73 g/mol, XLogP of 8.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126087233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).