(6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H27N3S — CID 126092690

About (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126092690) has the molecular formula C24H27N3S and a molecular weight of 389.57 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126092690
• Molecular Formula: C24H27N3S
• Molecular Weight: 389.57 g/mol
• Exact Mass: 389.19
• IUPAC Name: (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1c(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1C
• InChI: InChI=1S/C24H27N3S/c1-15-20(17-8-6-7-9-21(17)27(15)5)14-26-23-19(13-25)18-11-10-16(24(2,3)4)12-22(18)28-23/h6-9,14,16H,10-12H2,1-5H3/t16-/m0/s1
• InChIKey: QIICLSNEXSVDLU-INIZCTEOSA-N
• XLogP: 6.32
• TPSA: 41.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
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-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126092690) is (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1c(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1C.

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

The InChIKey is QIICLSNEXSVDLU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N3S/c1-15-20(17-8-6-7-9-21(17)27(15)5)14-26-23-19(13-25)18-11-10-16(24(2,3)4)12-22(18)28-23/h6-9,14,16H,10-12H2,1-5H3/t16-/m0/s1.

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

(6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 389.57 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126092690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).