ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate

C12H18N2O2S — CID 55142823

IUPACethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSc1ccccn1)NC
InChIInChI=1S/C12H18N2O2S/c1-3-16-12(15)10(13-2)7-9-17-11-6-4-5-8-14-11/h4-6,8,10,13H,3,7,9H2,1-2H3
InChIKeyHNLIIJBBSBCPHR-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.71
Rot. Bonds7

About ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate

ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate (PubChem CID 55142823) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
PubChem CID55142823
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(CCSc1ccccn1)NC
InChIInChI=1S/C12H18N2O2S/c1-3-16-12(15)10(13-2)7-9-17-11-6-4-5-8-14-11/h4-6,8,10,13H,3,7,9H2,1-2H3
InChIKeyHNLIIJBBSBCPHR-UHFFFAOYSA-N
XLogP1.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanamide
CID 63033420
2-(propylamino)-4-pyridin-2-ylsulfanylbutan-1-ol
CID 64807026
2-(methylamino)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63696076
ethyl 3-methyl-5-(1-pyridin-2-ylsulfanylpropan-2-ylamino)pentanoate
CID 123744709
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
2-pyridin-2-ylsulfanylethyl hydrogen carbonate
CID 138511771
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
diethyl 2-(pyridin-2-ylamino)butanedioate
CID 177223404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate (CID 55142823) is ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate is CCOC(=O)C(CCSc1ccccn1)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate?
The InChIKey is HNLIIJBBSBCPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-16-12(15)10(13-2)7-9-17-11-6-4-5-8-14-11/h4-6,8,10,13H,3,7,9H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate?
ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate has a molecular weight of 254.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate is sourced from PubChem (CID 55142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).