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

C25H31N3S — CID 126065379

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

(6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126065379) has the molecular formula C25H31N3S and a molecular weight of 405.61 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126065379
• Molecular Formula: C25H31N3S
• Molecular Weight: 405.61 g/mol
• Exact Mass: 405.22
• IUPAC Name: (6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1cc(N2CCCC2)ccc1C=Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C25H31N3S/c1-17-13-20(28-11-5-6-12-28)9-7-18(17)16-27-24-22(15-26)21-10-8-19(25(2,3)4)14-23(21)29-24/h7,9,13,16,19H,5-6,8,10-12,14H2,1-4H3/t19-/m0/s1
• InChIKey: QBKZONLKCYYPPB-IBGZPJMESA-N
• XLogP: 6.43
• TPSA: 39.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.61
LogP ≤ 5	6.43
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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126065379) is (6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(N2CCCC2)ccc1C=Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2.

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

The InChIKey is QBKZONLKCYYPPB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3S/c1-17-13-20(28-11-5-6-12-28)9-7-18(17)16-27-24-22(15-26)21-10-8-19(25(2,3)4)14-23(21)29-24/h7,9,13,16,19H,5-6,8,10-12,14H2,1-4H3/t19-/m0/s1.

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

(6S)-6-tert-butyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 405.61 g/mol, XLogP of 6.43, 3 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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126065379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).