5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium

C10H8ClNOS — CID 70112591

IUPAC5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc(-c2ccc(Cl)s2)c[n+]1[O-]
InChIInChI=1S/C10H8ClNOS/c1-7-2-3-8(6-12(7)13)9-4-5-10(11)14-9/h2-6H,1H3
InChIKeyCZTBTPCHKDSREQ-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.01
Rot. Bonds1

About 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium

5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium (PubChem CID 70112591) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium
PubChem CID70112591
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium
SMILESCc1ccc(-c2ccc(Cl)s2)c[n+]1[O-]
InChIInChI=1S/C10H8ClNOS/c1-7-2-3-8(6-12(7)13)9-4-5-10(11)14-9/h2-6H,1H3
InChIKeyCZTBTPCHKDSREQ-UHFFFAOYSA-N
XLogP3.01
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium (CID 70112591) is 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium is Cc1ccc(-c2ccc(Cl)s2)c[n+]1[O-].
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium?
The InChIKey is CZTBTPCHKDSREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c1-7-2-3-8(6-12(7)13)9-4-5-10(11)14-9/h2-6H,1H3.
What are the key properties of 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium?
5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium has a molecular weight of 225.70 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 70112591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).