ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate

C14H19ClN2O2S — CID 79656323

IUPACethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C14H19ClN2O2S/c1-3-19-13(18)14(16-2)7-6-11(8-14)20-12-5-4-10(15)9-17-12/h4-5,9,11,16H,3,6-8H2,1-2H3
InChIKeyMUBOCMAUEJVGHM-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate

ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79656323) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79656323
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Nameethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(Sc2ccc(Cl)cn2)C1
InChIInChI=1S/C14H19ClN2O2S/c1-3-19-13(18)14(16-2)7-6-11(8-14)20-12-5-4-10(15)9-17-12/h4-5,9,11,16H,3,6-8H2,1-2H3
InChIKeyMUBOCMAUEJVGHM-UHFFFAOYSA-N
XLogP2.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
CID 79635166
ethyl 1-(ethylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654009
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79645238
methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654086
ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 106925222
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634002
1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxamide
CID 79654317
ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654016
ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 79646229
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate (CID 79656323) is ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCC(Sc2ccc(Cl)cn2)C1.
What is the InChIKey of ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is MUBOCMAUEJVGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-3-19-13(18)14(16-2)7-6-11(8-14)20-12-5-4-10(15)9-17-12/h4-5,9,11,16H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate?
ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 314.84 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79656323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).