(6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C29H30BrN3O4S — CID 126210639

About (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126210639) has the molecular formula C29H30BrN3O4S and a molecular weight of 596.55 g/mol. Its IUPAC name is (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126210639
• Molecular Formula: C29H30BrN3O4S
• Molecular Weight: 596.55 g/mol
• Exact Mass: 595.11
• IUPAC Name: (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H30BrN3O4S/c1-5-36-25-13-19(12-24(30)27(25)37-17-18-6-9-21(10-7-18)33(34)35)16-32-28-23(15-31)22-11-8-20(29(2,3)4)14-26(22)38-28/h6-7,9-10,12-13,16,20H,5,8,11,14,17H2,1-4H3/t20-/m0/s1
• InChIKey: GLTNLHXEIZZXSO-FQEVSTJZSA-N
• XLogP: 8.17
• TPSA: 97.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126210639) is (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is GLTNLHXEIZZXSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30BrN3O4S/c1-5-36-25-13-19(12-24(30)27(25)37-17-18-6-9-21(10-7-18)33(34)35)16-32-28-23(15-31)22-11-8-20(29(2,3)4)14-26(22)38-28/h6-7,9-10,12-13,16,20H,5,8,11,14,17H2,1-4H3/t20-/m0/s1.

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

(6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 596.55 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126210639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).