ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate

C14H20N2O2S — CID 104695484

IUPACethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCC1CCSCC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)12-4-3-7-15-13(12)16-10-11-5-8-19-9-6-11/h3-4,7,11H,2,5-6,8-10H2,1H3,(H,15,16)
InChIKeyJEJUBIMLPYDWOX-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate

ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate (PubChem CID 104695484) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
PubChem CID104695484
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCC1CCSCC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)12-4-3-7-15-13(12)16-10-11-5-8-19-9-6-11/h3-4,7,11H,2,5-6,8-10H2,1H3,(H,15,16)
InChIKeyJEJUBIMLPYDWOX-UHFFFAOYSA-N
XLogP2.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
ethyl 2-(3-cyclopropylpropylamino)pyridine-3-carboxylate
CID 104695510
ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
CID 60817282
methyl 2-[(4-methylcyclohexyl)methylamino]pyridine-3-carboxylate
CID 63243766
ethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]pyridine-3-carboxylate
CID 107389666
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-[(3-aminocyclobutyl)amino]pyridine-3-carboxylate
CID 43599375
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
2-[(4-hydroxycyclohexyl)methylamino]pyridine-3-carboxamide
CID 114147498
ethyl 2-(2-piperidin-4-yloxyethylamino)pyridine-3-carboxylate
CID 63870177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate (CID 104695484) is ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCC1CCSCC1.
What is the InChIKey of ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is JEJUBIMLPYDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-18-14(17)12-4-3-7-15-13(12)16-10-11-5-8-19-9-6-11/h3-4,7,11H,2,5-6,8-10H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate?
ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thian-4-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 104695484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).