6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile

C22H19IN3OS+ — CID 135608574

IUPAC6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile
SMILESN#Cc1c(/N=C/c2cc(I)ccc2O)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C22H18IN3OS/c23-17-6-7-20(27)16(10-17)12-25-22-19(11-24)18-8-9-26(14-21(18)28-22)13-15-4-2-1-3-5-15/h1-7,10,12,27H,8-9,13-14H2/p+1/b25-12+
InChIKeyVMHZTEWXBFZZDB-BRJLIKDPSA-O
MW500.39 g/mol
LogP3.82
Rot. Bonds4

About 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile

6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile (PubChem CID 135608574) has the molecular formula C22H19IN3OS+ and a molecular weight of 500.39 g/mol. Its IUPAC name is 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile
PubChem CID135608574
Molecular FormulaC22H19IN3OS+
Molecular Weight500.39 g/mol
Exact Mass500.03
IUPAC Name6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile
SMILESN#Cc1c(/N=C/c2cc(I)ccc2O)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C22H18IN3OS/c23-17-6-7-20(27)16(10-17)12-25-22-19(11-24)18-8-9-26(14-21(18)28-22)13-15-4-2-1-3-5-15/h1-7,10,12,27H,8-9,13-14H2/p+1/b25-12+
InChIKeyVMHZTEWXBFZZDB-BRJLIKDPSA-O
XLogP3.82
TPSA60.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile?
The IUPAC name of 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile (CID 135608574) is 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile?
The canonical SMILES for 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile is N#Cc1c(/N=C/c2cc(I)ccc2O)sc2c1CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile?
The InChIKey is VMHZTEWXBFZZDB-BRJLIKDPSA-O. The full InChI is InChI=1S/C22H18IN3OS/c23-17-6-7-20(27)16(10-17)12-25-22-19(11-24)18-8-9-26(14-21(18)28-22)13-15-4-2-1-3-5-15/h1-7,10,12,27H,8-9,13-14H2/p+1/b25-12+.
What are the key properties of 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile?
6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile has a molecular weight of 500.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile is sourced from PubChem (CID 135608574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).