2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium

C14H10IrNS- — CID 23526408

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium
SMILESCc1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
InChIInChI=1S/C14H10NS.Ir/c1-10-6-7-12(15-9-10)14-8-11-4-2-3-5-13(11)16-14;/h2-7,9H,1H3;/q-1;
InChIKeyQDLLXKHKWCUVRG-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.07
Rot. Bonds1

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium (PubChem CID 23526408) has the molecular formula C14H10IrNS- and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium
PubChem CID23526408
Molecular FormulaC14H10IrNS-
Molecular Weight416.53 g/mol
Exact Mass417.02
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium
SMILESCc1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir]
InChIInChI=1S/C14H10NS.Ir/c1-10-6-7-12(15-9-10)14-8-11-4-2-3-5-13(11)16-14;/h2-7,9H,1H3;/q-1;
InChIKeyQDLLXKHKWCUVRG-UHFFFAOYSA-N
XLogP4.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(2-(Phenylthio)ethyl)pyridine
CID 88779
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
CID 5713317
3-(4-Methylthiobenzylidene)anabaseine
CID 46702530
2-[2-(4-Tert-butylphenyl)sulfanylethyl]pyridine
CID 738359
2-(Benzo(b)thiophen-2-yl)pyridine
CID 11505853
2-Methyl-5-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridine
CID 746696
Dimethyl-[2-(2-phenyl-pyridin-4-ylsulfanyl)-ethyl]-amine
CID 44374234
3-Methyl-2-[2-(2-methylsulfonylphenyl)ethynyl]pyridine
CID 44452427
2-[2-(2-Methylsulfonylphenyl)ethynyl]pyridine
CID 44452451
2-{2-[(4-Methylphenyl)sulfonyl]ethyl}pyridine
CID 977774
6-[(2-Methylphenyl)sulfanyl]-3-pyridinylamine
CID 901270
4-Benzylsulfanylpyridine
CID 318267

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium (CID 23526408) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium is Cc1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium?
The InChIKey is QDLLXKHKWCUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10NS.Ir/c1-10-6-7-12(15-9-10)14-8-11-4-2-3-5-13(11)16-14;/h2-7,9H,1H3;/q-1;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium has a molecular weight of 416.53 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;iridium is sourced from PubChem (CID 23526408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).