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

C23H27ClN2O2S — CID 126093600

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

(6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126093600) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126093600
• Molecular Formula: C23H27ClN2O2S
• Molecular Weight: 431.00 g/mol
• Exact Mass: 430.15
• IUPAC Name: (6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Cl)c1OC
• InChI: InChI=1S/C23H27ClN2O2S/c1-6-28-19-10-14(9-18(24)21(19)27-5)13-26-22-17(12-25)16-8-7-15(23(2,3)4)11-20(16)29-22/h9-10,13,15H,6-8,11H2,1-5H3/t15-/m0/s1
• InChIKey: XUORZHZULGJXQA-HNNXBMFYSA-N
• XLogP: 6.58
• TPSA: 54.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.00
LogP ≤ 5	6.58
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-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126093600) is (6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Cl)c1OC.

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

The InChIKey is XUORZHZULGJXQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-6-28-19-10-14(9-18(24)21(19)27-5)13-26-22-17(12-25)16-8-7-15(23(2,3)4)11-20(16)29-22/h9-10,13,15H,6-8,11H2,1-5H3/t15-/m0/s1.

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

(6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 431.00 g/mol, XLogP of 6.58, 5 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-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126093600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).