propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C18H20N2O3S2 — CID 4284633

IUPACpropan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCSc1cccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)c1
InChIInChI=1S/C18H20N2O3S2/c1-12(2)23-18(22)15-8-5-9-19-17(15)25-11-16(21)20-13-6-4-7-14(10-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyAKQWWQBAWPLCPR-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.10
Rot. Bonds7

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

propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4284633) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4284633
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Namepropan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCSc1cccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)c1
InChIInChI=1S/C18H20N2O3S2/c1-12(2)23-18(22)15-8-5-9-19-17(15)25-11-16(21)20-13-6-4-7-14(10-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyAKQWWQBAWPLCPR-UHFFFAOYSA-N
XLogP4.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 5226412
[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-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 112762736
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
2-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53334341
propan-2-yl 2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550970
N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 11846555
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2083844
potassium 2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 72703945

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4284633) is propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CSc1cccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is AKQWWQBAWPLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12(2)23-18(22)15-8-5-9-19-17(15)25-11-16(21)20-13-6-4-7-14(10-13)24-3/h4-10,12H,11H2,1-3H3,(H,20,21).
What are the key properties of propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4284633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).