ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate

C17H20N2O2S — CID 95592424

IUPACethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N[C@@H](C)c2ccc(SC)cc2)nc1
InChIInChI=1S/C17H20N2O2S/c1-4-21-17(20)14-7-10-16(18-11-14)19-12(2)13-5-8-15(22-3)9-6-13/h5-12H,4H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyYDJLFRIGLJWOJQ-LBPRGKRZSA-N
MW316.43 g/mol
LogP4.15
Rot. Bonds6

About ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate

ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate (PubChem CID 95592424) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate
PubChem CID95592424
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Nameethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N[C@@H](C)c2ccc(SC)cc2)nc1
InChIInChI=1S/C17H20N2O2S/c1-4-21-17(20)14-7-10-16(18-11-14)19-12(2)13-5-8-15(22-3)9-6-13/h5-12H,4H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyYDJLFRIGLJWOJQ-LBPRGKRZSA-N
XLogP4.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylate
CID 61065618
ethyl 6-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pyridine-3-carboxylate
CID 61064211
ethyl 6-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]pyridine-3-carboxylate
CID 122150645
ethyl 6-(2-methylbutylamino)pyridine-3-carboxylate
CID 55108410
ethyl 6-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 61362810
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
ethyl 6-(2-phenylpropylamino)pyridine-3-carboxylate
CID 115578365
ethyl 6-[(4-hydroxy-1-phenylbutyl)amino]pyridine-3-carboxylate
CID 111448145
ethyl 4-[1-(4-hydroxyphenyl)ethylamino]benzoate
CID 43321719
ethyl N-[6-(1-phenylethylamino)-3-pyridinyl]carbamate
CID 113011907
ethyl 6-[[3-oxo-3-(propan-2-ylamino)propyl]amino]pyridine-3-carboxylate
CID 115579646
ethyl 6-(4-aminoanilino)pyridine-3-carboxylate
CID 63214956

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate (CID 95592424) is ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N[C@@H](C)c2ccc(SC)cc2)nc1.
What is the InChIKey of ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate?
The InChIKey is YDJLFRIGLJWOJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-4-21-17(20)14-7-10-16(18-11-14)19-12(2)13-5-8-15(22-3)9-6-13/h5-12H,4H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate?
ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate has a molecular weight of 316.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 95592424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).