ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C17H18N2O3S2 — CID 4284635

IUPACethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C17H18N2O3S2/c1-3-22-17(21)14-8-5-9-18-16(14)24-11-15(20)19-12-6-4-7-13(10-12)23-2/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKeyMZENTMRAEYWYDU-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.71
Rot. Bonds7

About ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4284635) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4284635
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Nameethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C17H18N2O3S2/c1-3-22-17(21)14-8-5-9-18-16(14)24-11-15(20)19-12-6-4-7-13(10-12)23-2/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKeyMZENTMRAEYWYDU-UHFFFAOYSA-N
XLogP3.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284633
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 27748698
N-(3-methylsulfanylphenyl)-2-[3-(4-phenylpiperazin-1-yl)pyrazin-2-yl]sulfanylacetamide
CID 46393605
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53334341
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 3520901
2-butylsulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 112781325
potassium 2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 72703945
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
N-(3-methylsulfanylphenyl)-2-(5H-pyrimido[5,4-b]indol-4-ylsulfanyl)acetamide
CID 46395698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4284635) is ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SCC(=O)Nc1cccc(SC)c1.
What is the InChIKey of ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is MZENTMRAEYWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-3-22-17(21)14-8-5-9-18-16(14)24-11-15(20)19-12-6-4-7-13(10-12)23-2/h4-10H,3,11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 362.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4284635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).