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

C24H24N4O2S — CID 126090887

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

(6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126090887) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126090887
• Molecular Formula: C24H24N4O2S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.16
• IUPAC Name: (6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c2C#N)C1
• InChI: InChI=1S/C24H24N4O2S/c1-24(2,3)16-6-11-20-21(14-25)23(31-22(20)13-16)26-15-19-5-4-12-27(19)17-7-9-18(10-8-17)28(29)30/h4-5,7-10,12,15-16H,6,11,13H2,1-3H3/t16-/m0/s1
• InChIKey: MGGRXIDZBMSUFE-INIZCTEOSA-N
• XLogP: 6.22
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	6.22
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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126090887) is (6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)c2C#N)C1.

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

The InChIKey is MGGRXIDZBMSUFE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-24(2,3)16-6-11-20-21(14-25)23(31-22(20)13-16)26-15-19-5-4-12-27(19)17-7-9-18(10-8-17)28(29)30/h4-5,7-10,12,15-16H,6,11,13H2,1-3H3/t16-/m0/s1.

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

(6S)-6-tert-butyl-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 432.55 g/mol, XLogP of 6.22, 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-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126090887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).