(6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C25H25N3O3S — CID 126086910

About (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126086910) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126086910
• Molecular Formula: C25H25N3O3S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.16
• IUPAC Name: (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1c(-c2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H25N3O3S/c1-15-18(6-5-7-21(15)28(29)30)22-11-9-17(31-22)14-27-24-20(13-26)19-10-8-16(25(2,3)4)12-23(19)32-24/h5-7,9,11,14,16H,8,10,12H2,1-4H3/t16-/m0/s1
• InChIKey: LOTUWHBFVRXHTM-INIZCTEOSA-N
• XLogP: 7.00
• TPSA: 92.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126086910) is (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1c(-c2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cccc1[N+](=O)[O-].

What is the InChIKey of (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is LOTUWHBFVRXHTM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15-18(6-5-7-21(15)28(29)30)22-11-9-17(31-22)14-27-24-20(13-26)19-10-8-16(25(2,3)4)12-23(19)32-24/h5-7,9,11,14,16H,8,10,12H2,1-4H3/t16-/m0/s1.

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

(6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 447.56 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126086910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).