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

C25H32N2O2S — CID 126095173

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

(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126095173) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126095173
• Molecular Formula: C25H32N2O2S
• Molecular Weight: 424.61 g/mol
• Exact Mass: 424.22
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OC(C)C
• InChI: InChI=1S/C25H32N2O2S/c1-7-28-22-12-17(8-11-21(22)29-16(2)3)15-27-24-20(14-26)19-10-9-18(25(4,5)6)13-23(19)30-24/h8,11-12,15-16,18H,7,9-10,13H2,1-6H3/t18-/m0/s1
• InChIKey: HFXSNTNTBKKACF-SFHVURJKSA-N
• XLogP: 6.71
• TPSA: 54.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126095173) is (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OC(C)C.

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

The InChIKey is HFXSNTNTBKKACF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-7-28-22-12-17(8-11-21(22)29-16(2)3)15-27-24-20(14-26)19-10-9-18(25(4,5)6)13-23(19)30-24/h8,11-12,15-16,18H,7,9-10,13H2,1-6H3/t18-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 424.61 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126095173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).