(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H26N2OS — CID 126098716

About (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126098716) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126098716
• Molecular Formula: C22H26N2OS
• Molecular Weight: 366.53 g/mol
• Exact Mass: 366.18
• IUPAC Name: (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: COc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1C
• InChI: InChI=1S/C22H26N2OS/c1-14-6-7-15(10-19(14)25-5)13-24-21-18(12-23)17-9-8-16(22(2,3)4)11-20(17)26-21/h6-7,10,13,16H,8-9,11H2,1-5H3/t16-/m1/s1
• InChIKey: UZHQLAIMWHJMOJ-MRXNPFEDSA-N
• XLogP: 5.84
• TPSA: 45.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.53
LogP ≤ 5	5.84
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 (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126098716) is (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1C.

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

The InChIKey is UZHQLAIMWHJMOJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-14-6-7-15(10-19(14)25-5)13-24-21-18(12-23)17-9-8-16(22(2,3)4)11-20(17)26-21/h6-7,10,13,16H,8-9,11H2,1-5H3/t16-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 366.53 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126098716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).