methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate

C13H13ClN2OS2 — CID 146277099

IUPACmethyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate
SMILESCCOc1ccc(C(=Nc2ccc(Cl)s2)SC)nc1
InChIInChI=1S/C13H13ClN2OS2/c1-3-17-9-4-5-10(15-8-9)13(18-2)16-12-7-6-11(14)19-12/h4-8H,3H2,1-2H3
InChIKeyAKEULLFEQPKCKW-UHFFFAOYSA-N
MW312.85 g/mol
LogP4.64
Rot. Bonds4

About methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate

methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate (PubChem CID 146277099) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate.

Molecular Properties

Compound Namemethyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate
PubChem CID146277099
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC Namemethyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate
SMILESCCOc1ccc(C(=Nc2ccc(Cl)s2)SC)nc1
InChIInChI=1S/C13H13ClN2OS2/c1-3-17-9-4-5-10(15-8-9)13(18-2)16-12-7-6-11(14)19-12/h4-8H,3H2,1-2H3
InChIKeyAKEULLFEQPKCKW-UHFFFAOYSA-N
XLogP4.64
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate?
The IUPAC name of methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate (CID 146277099) is methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate.
What is the SMILES notation for methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate?
The canonical SMILES for methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate is CCOc1ccc(C(=Nc2ccc(Cl)s2)SC)nc1.
What is the InChIKey of methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate?
The InChIKey is AKEULLFEQPKCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c1-3-17-9-4-5-10(15-8-9)13(18-2)16-12-7-6-11(14)19-12/h4-8H,3H2,1-2H3.
What are the key properties of methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate?
methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate has a molecular weight of 312.85 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-chlorothiophen-2-yl)-5-ethoxypyridine-2-carboximidothioate is sourced from PubChem (CID 146277099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).