benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate

C18H20N2O2S — CID 102542728

IUPACbenzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c(=S)ccc1C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-13-15(9-10-17(23)19-13)16-8-5-11-20(16)18(21)22-12-14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,23)
InChIKeyXOEYDQCGAITHQG-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.53
Rot. Bonds3

About benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate

benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 102542728) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
PubChem CID102542728
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Namebenzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
SMILESCc1[nH]c(=S)ccc1C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-13-15(9-10-17(23)19-13)16-8-5-11-20(16)18(21)22-12-14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,23)
InChIKeyXOEYDQCGAITHQG-UHFFFAOYSA-N
XLogP4.53
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542696
tert-butyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542729
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-(4-methyl-6-piperidin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102543168
benzyl 2-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102542994
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
5-methyl-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1,3-oxazole-4-carboxylic acid
CID 85274193
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541660

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate (CID 102542728) is benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate is Cc1[nH]c(=S)ccc1C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is XOEYDQCGAITHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13-15(9-10-17(23)19-13)16-8-5-11-20(16)18(21)22-12-14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3,(H,19,23).
What are the key properties of benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate?
benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 328.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102542728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).