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

C21H24N2O2S — CID 126099660

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

(6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126099660) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126099660
• Molecular Formula: C21H24N2O2S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.16
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: COc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1O
• InChI: InChI=1S/C21H24N2O2S/c1-21(2,3)14-6-7-15-16(11-22)20(26-19(15)10-14)23-12-13-5-8-18(25-4)17(24)9-13/h5,8-9,12,14,24H,6-7,10H2,1-4H3/t14-/m0/s1
• InChIKey: ZWTYWUHVSNVSQJ-AWEZNQCLSA-N
• XLogP: 5.24
• TPSA: 65.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
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-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126099660) is (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1O.

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

The InChIKey is ZWTYWUHVSNVSQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-21(2,3)14-6-7-15-16(11-22)20(26-19(15)10-14)23-12-13-5-8-18(25-4)17(24)9-13/h5,8-9,12,14,24H,6-7,10H2,1-4H3/t14-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 368.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126099660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).