(6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C27H28N4O4S — CID 126213938

About (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126213938) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126213938
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C27H28N4O4S/c1-5-34-23-12-17(6-10-22(23)35-25-11-8-19(16-29-25)31(32)33)15-30-26-21(14-28)20-9-7-18(27(2,3)4)13-24(20)36-26/h6,8,10-12,15-16,18H,5,7,9,13H2,1-4H3/t18-/m1/s1
• InChIKey: YGFBNPLKCJCPKX-GOSISDBHSA-N
• XLogP: 7.02
• TPSA: 110.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126213938) is (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is YGFBNPLKCJCPKX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-5-34-23-12-17(6-10-22(23)35-25-11-8-19(16-29-25)31(32)33)15-30-26-21(14-28)20-9-7-18(27(2,3)4)13-24(20)36-26/h6,8,10-12,15-16,18H,5,7,9,13H2,1-4H3/t18-/m1/s1.

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

(6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 504.61 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126213938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).