7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile

C14H8N2OS — CID 141167613

IUPAC7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
SMILESN#Cc1cc2cc(-c3ccccc3)sc2[n+]([O-])c1
InChIInChI=1S/C14H8N2OS/c15-8-10-6-12-7-13(11-4-2-1-3-5-11)18-14(12)16(17)9-10/h1-7,9H
InChIKeyAVQODSMIRRNMPO-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.07
Rot. Bonds1

About 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile

7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile (PubChem CID 141167613) has the molecular formula C14H8N2OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile.

Molecular Properties

Compound Name7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
PubChem CID141167613
Molecular FormulaC14H8N2OS
Molecular Weight252.30 g/mol
Exact Mass252.04
IUPAC Name7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
SMILESN#Cc1cc2cc(-c3ccccc3)sc2[n+]([O-])c1
InChIInChI=1S/C14H8N2OS/c15-8-10-6-12-7-13(11-4-2-1-3-5-11)18-14(12)16(17)9-10/h1-7,9H
InChIKeyAVQODSMIRRNMPO-UHFFFAOYSA-N
XLogP3.07
TPSA50.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethanol;2-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 158277752
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4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
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2-(4-phenylphenyl)-1-benzofuran-5-carbonitrile
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4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile
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(14N)benzonitrile
CID 102268532
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
azulene-6-carbonitrile
CID 91533837
1-(6-phenyldibenzothiophen-3-yl)isoquinoline-6-carbonitrile
CID 172523599
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886

Frequently Asked Questions

What is the IUPAC name of 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile?
The IUPAC name of 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile (CID 141167613) is 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile.
What is the SMILES notation for 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile?
The canonical SMILES for 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile is N#Cc1cc2cc(-c3ccccc3)sc2[n+]([O-])c1.
What is the InChIKey of 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile?
The InChIKey is AVQODSMIRRNMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2OS/c15-8-10-6-12-7-13(11-4-2-1-3-5-11)18-14(12)16(17)9-10/h1-7,9H.
What are the key properties of 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile?
7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile has a molecular weight of 252.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxido-2-phenylthieno[2,3-b]pyridin-7-ium-5-carbonitrile is sourced from PubChem (CID 141167613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).