2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C18H16IrNO2S- — CID 20767354

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMLXRBAZPTYDLEN-LWFKIUJUSA-N
MW502.62 g/mol
LogP4.80
Rot. Bonds2

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 20767354) has the molecular formula C18H16IrNO2S- and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID20767354
Molecular FormulaC18H16IrNO2S-
Molecular Weight502.62 g/mol
Exact Mass503.05
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMLXRBAZPTYDLEN-LWFKIUJUSA-N
XLogP4.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-(Phenylthio)phenyl)pyridine
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Cambridge id 5605045
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2-(2-Tert-butylsulfanylphenyl)pyridine
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(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
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2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
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2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-fluoro-4-hydroxypent-3-en-2-one;iridium
CID 59005640
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;4-hydroxypent-3-en-2-one;iridium
CID 159657091
3-Phenylthio-4-(4-pyridyl)-3-buten-2-one
CID 129708023
1-Methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 135027391
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
(Z)-4-hydroxypent-3-en-2-one;2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine;platinum
CID 139253831
2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 139253835

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 20767354) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is MLXRBAZPTYDLEN-LWFKIUJUSA-N. The full InChI is InChI=1S/C13H8NS.C5H8O2.Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h1-8H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 502.62 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 20767354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).