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

C28H29N3O4S — CID 126098510

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

(6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126098510) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126098510
• Molecular Formula: C28H29N3O4S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.19
• IUPAC Name: (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: COc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H29N3O4S/c1-28(2,3)20-8-11-22-23(15-29)27(36-26(22)14-20)30-16-19-7-12-24(25(13-19)34-4)35-17-18-5-9-21(10-6-18)31(32)33/h5-7,9-10,12-13,16,20H,8,11,14,17H2,1-4H3/t20-/m1/s1
• InChIKey: VTPNMXOFLSCDDI-HXUWFJFHSA-N
• XLogP: 7.02
• TPSA: 97.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	7.02
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 (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126098510) is (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is VTPNMXOFLSCDDI-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-28(2,3)20-8-11-22-23(15-29)27(36-26(22)14-20)30-16-19-7-12-24(25(13-19)34-4)35-17-18-5-9-21(10-6-18)31(32)33/h5-7,9-10,12-13,16,20H,8,11,14,17H2,1-4H3/t20-/m1/s1.

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

(6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 503.62 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126098510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).