methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C14H18N2O3S2 — CID 86264233

IUPACmethyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cccnc2SC)C1
InChIInChI=1S/C14H18N2O3S2/c1-19-12(17)9-21-10-5-7-16(8-10)14(18)11-4-3-6-15-13(11)20-2/h3-4,6,10H,5,7-9H2,1-2H3
InChIKeyYYTNUKGFJYJRCU-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264233) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264233
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Namemethyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2cccnc2SC)C1
InChIInChI=1S/C14H18N2O3S2/c1-19-12(17)9-21-10-5-7-16(8-10)14(18)11-4-3-6-15-13(11)20-2/h3-4,6,10H,5,7-9H2,1-2H3
InChIKeyYYTNUKGFJYJRCU-UHFFFAOYSA-N
XLogP1.92
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate 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

methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919070
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 118767416
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 86264233) is methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)c2cccnc2SC)C1.
What is the InChIKey of methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is YYTNUKGFJYJRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-19-12(17)9-21-10-5-7-16(8-10)14(18)11-4-3-6-15-13(11)20-2/h3-4,6,10H,5,7-9H2,1-2H3.
What are the key properties of methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 326.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).