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

C21H22Br2N2OS — CID 126097193

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

(6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126097193) has the molecular formula C21H22Br2N2OS and a molecular weight of 510.30 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126097193
• Molecular Formula: C21H22Br2N2OS
• Molecular Weight: 510.30 g/mol
• Exact Mass: 507.98
• IUPAC Name: (6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: COc1c(Br)cc(Br)cc1C=Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C21H22Br2N2OS/c1-21(2,3)13-5-6-15-16(10-24)20(27-18(15)8-13)25-11-12-7-14(22)9-17(23)19(12)26-4/h7,9,11,13H,5-6,8H2,1-4H3/t13-/m0/s1
• InChIKey: OYVUREQAWWHQAU-ZDUSSCGKSA-N
• XLogP: 7.05
• TPSA: 45.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.30
LogP ≤ 5	7.05
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-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126097193) is (6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1c(Br)cc(Br)cc1C=Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2.

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

The InChIKey is OYVUREQAWWHQAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Br2N2OS/c1-21(2,3)13-5-6-15-16(10-24)20(27-18(15)8-13)25-11-12-7-14(22)9-17(23)19(12)26-4/h7,9,11,13H,5-6,8H2,1-4H3/t13-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 510.30 g/mol, XLogP of 7.05, 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-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126097193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).