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

C30H31N3S — CID 137085558

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

(6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 137085558) has the molecular formula C30H31N3S and a molecular weight of 465.67 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 137085558
• Molecular Formula: C30H31N3S
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.22
• IUPAC Name: (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1cc(C)c2[nH]c(-c3ccccc3)c(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1
• InChI: InChI=1S/C30H31N3S/c1-18-13-19(2)27-23(14-18)25(28(33-27)20-9-7-6-8-10-20)17-32-29-24(16-31)22-12-11-21(30(3,4)5)15-26(22)34-29/h6-10,13-14,17,21,33H,11-12,15H2,1-5H3/t21-/m0/s1
• InChIKey: NTPHOJXXOCMGNJ-NRFANRHFSA-N
• XLogP: 8.29
• TPSA: 51.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 137085558) is (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(C)c2[nH]c(-c3ccccc3)c(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1.

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

The InChIKey is NTPHOJXXOCMGNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31N3S/c1-18-13-19(2)27-23(14-18)25(28(33-27)20-9-7-6-8-10-20)17-32-29-24(16-31)22-12-11-21(30(3,4)5)15-26(22)34-29/h6-10,13-14,17,21,33H,11-12,15H2,1-5H3/t21-/m0/s1.

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

(6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 465.67 g/mol, XLogP of 8.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(5,7-dimethyl-2-phenyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 137085558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).