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

C39H37N3OS — CID 126091408

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

(6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126091408) has the molecular formula C39H37N3OS and a molecular weight of 595.81 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126091408
• Molecular Formula: C39H37N3OS
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.27
• IUPAC Name: (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cn(Cc4cccc5ccccc45)c4ccccc34)c2C(=O)Nc2ccccc2)C1
• InChI: InChI=1S/C39H37N3OS/c1-39(2,3)29-20-21-33-35(22-29)44-38(36(33)37(43)41-30-15-5-4-6-16-30)40-23-28-25-42(34-19-10-9-18-32(28)34)24-27-14-11-13-26-12-7-8-17-31(26)27/h4-19,23,25,29H,20-22,24H2,1-3H3,(H,41,43)/t29-/m0/s1
• InChIKey: NQKNLRNYCWRKNB-LJAQVGFWSA-N
• XLogP: 10.06
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	10.06
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 (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126091408) is (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cn(Cc4cccc5ccccc45)c4ccccc34)c2C(=O)Nc2ccccc2)C1.

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

The InChIKey is NQKNLRNYCWRKNB-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H37N3OS/c1-39(2,3)29-20-21-33-35(22-29)44-38(36(33)37(43)41-30-15-5-4-6-16-30)40-23-28-25-42(34-19-10-9-18-32(28)34)24-27-14-11-13-26-12-7-8-17-31(26)27/h4-19,23,25,29H,20-22,24H2,1-3H3,(H,41,43)/t29-/m0/s1.

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

(6S)-6-tert-butyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 595.81 g/mol, XLogP of 10.06, 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-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126091408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).