methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate

C13H20N2O2S — CID 114248126

IUPACmethyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate
SMILESCCSCCCNCc1ccc(C(=O)OC)cn1
InChIInChI=1S/C13H20N2O2S/c1-3-18-8-4-7-14-10-12-6-5-11(9-15-12)13(16)17-2/h5-6,9,14H,3-4,7-8,10H2,1-2H3
InChIKeyQRCOVTUAELRKND-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.10
Rot. Bonds8

About methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate

methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate (PubChem CID 114248126) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate
PubChem CID114248126
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate
SMILESCCSCCCNCc1ccc(C(=O)OC)cn1
InChIInChI=1S/C13H20N2O2S/c1-3-18-8-4-7-14-10-12-6-5-11(9-15-12)13(16)17-2/h5-6,9,14H,3-4,7-8,10H2,1-2H3
InChIKeyQRCOVTUAELRKND-UHFFFAOYSA-N
XLogP2.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(2-methylprop-2-enylamino)methyl]pyridine-3-carboxylate
CID 114616881
methyl 6-[(1,2-oxazol-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 81170020
methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195
methyl 6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]pyridine-3-carboxylate
CID 115359742
methyl 6-[(pyridazin-3-ylmethylamino)methyl]pyridine-3-carboxylate
CID 106895872
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]pyridine-3-carboxylate
CID 114232879
methyl 6-[[(4-methyl-3-pyridinyl)methylamino]methyl]pyridine-3-carboxylate
CID 114955599
methyl 6-[[(3-hydroxycyclohexyl)methylamino]methyl]pyridine-3-carboxylate
CID 106132514
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 6-[(2-methylpropoxyamino)methyl]pyridine-3-carboxylate
CID 82715949

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate (CID 114248126) is methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate is CCSCCCNCc1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate?
The InChIKey is QRCOVTUAELRKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-18-8-4-7-14-10-12-6-5-11(9-15-12)13(16)17-2/h5-6,9,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate?
methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-ethylsulfanylpropylamino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 114248126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).