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

C25H27ClN2O2S — CID 126086846

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

(6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126086846) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126086846
• Molecular Formula: C25H27ClN2O2S
• Molecular Weight: 455.02 g/mol
• Exact Mass: 454.15
• IUPAC Name: (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: C#CCOc1c(Cl)cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OCC
• InChI: InChI=1S/C25H27ClN2O2S/c1-6-10-30-23-20(26)11-16(12-21(23)29-7-2)15-28-24-19(14-27)18-9-8-17(25(3,4)5)13-22(18)31-24/h1,11-12,15,17H,7-10,13H2,2-5H3/t17-/m1/s1
• InChIKey: DTKDRVZYEVHHPZ-QGZVFWFLSA-N
• XLogP: 6.59
• TPSA: 54.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126086846) is (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C#CCOc1c(Cl)cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OCC.

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

The InChIKey is DTKDRVZYEVHHPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-6-10-30-23-20(26)11-16(12-21(23)29-7-2)15-28-24-19(14-27)18-9-8-17(25(3,4)5)13-22(18)31-24/h1,11-12,15,17H,7-10,13H2,2-5H3/t17-/m1/s1.

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

(6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 455.02 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126086846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).