thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate

C12H12N2O2S — CID 61323017

IUPACthiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
SMILESCc1ncc(N)cc1C(=O)OCc1ccsc1
InChIInChI=1S/C12H12N2O2S/c1-8-11(4-10(13)5-14-8)12(15)16-6-9-2-3-17-7-9/h2-5,7H,6,13H2,1H3
InChIKeyQBOQZSQCXSVHTO-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.39
Rot. Bonds3

About thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate

thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate (PubChem CID 61323017) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
PubChem CID61323017
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namethiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
SMILESCc1ncc(N)cc1C(=O)OCc1ccsc1
InChIInChI=1S/C12H12N2O2S/c1-8-11(4-10(13)5-14-8)12(15)16-6-9-2-3-17-7-9/h2-5,7H,6,13H2,1H3
InChIKeyQBOQZSQCXSVHTO-UHFFFAOYSA-N
XLogP2.39
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyanophenyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 61323202
(3-methyl-2-pyridinyl)methyl 5-amino-2-methylpyridine-3-carboxylate
CID 112651177
2-ethylbutyl 5-amino-2-methylpyridine-3-carboxylate
CID 82930895
2-pyridin-3-ylethyl 5-amino-2-methylpyridine-3-carboxylate
CID 55169977
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66123924
ethyl 4-amino-2-(2-thiophen-3-ylethoxy)benzoate
CID 106955324
(1-amino-1-oxopropan-2-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61321689
[2-oxo-2-(pentan-3-ylamino)ethyl] 5-amino-2-methylpyridine-3-carboxylate
CID 61490232
2-pyrazol-1-ylethyl 5-amino-2-methylpyridine-3-carboxylate
CID 54961483
thiophen-3-ylmethyl 2-trichlorosilylacetate
CID 159750990
oxolan-2-ylmethyl 5-amino-2-methylpyridine-3-carboxylate
CID 61310245

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate?
The IUPAC name of thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate (CID 61323017) is thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate.
What is the SMILES notation for thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate?
The canonical SMILES for thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate is Cc1ncc(N)cc1C(=O)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate?
The InChIKey is QBOQZSQCXSVHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-11(4-10(13)5-14-8)12(15)16-6-9-2-3-17-7-9/h2-5,7H,6,13H2,1H3.
What are the key properties of thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate?
thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate has a molecular weight of 248.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 5-amino-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 61323017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).