methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate

C12H11NO3S2 — CID 114198927

IUPACmethyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CS(=O)c1cccs1
InChIInChI=1S/C12H11NO3S2/c1-16-12(14)9-4-2-6-13-10(9)8-18(15)11-5-3-7-17-11/h2-7H,8H2,1H3
InChIKeyKEQRPLWHBWAKER-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate

methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate (PubChem CID 114198927) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate
PubChem CID114198927
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Namemethyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CS(=O)c1cccs1
InChIInChI=1S/C12H11NO3S2/c1-16-12(14)9-4-2-6-13-10(9)8-18(15)11-5-3-7-17-11/h2-7H,8H2,1H3
InChIKeyKEQRPLWHBWAKER-UHFFFAOYSA-N
XLogP2.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate
CID 114198641
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
methyl 2-(1-thiophen-2-ylethylamino)pyridine-3-carboxylate
CID 60721902
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-[(2,3-dimethylthiomorpholin-4-yl)methyl]pyridine-3-carboxylate
CID 114198562
methyl 2-[(4-ethylpiperazin-1-yl)methyl]pyridine-3-carboxylate
CID 114198428
CID 87392386
CID 87392386
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
methyl 2-[[tert-butyl(dimethyl)silyl]peroxymethyl]pyridine-3-carboxylate
CID 153494128
methyl 2-[(2,3,3-trimethylbutylamino)methyl]pyridine-3-carboxylate
CID 114198781
methyl 2-[[(1-ethylcyclobutyl)amino]methyl]pyridine-3-carboxylate
CID 114198795
methyl 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridine-3-carboxylate
CID 114198478

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate (CID 114198927) is methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate is COC(=O)c1cccnc1CS(=O)c1cccs1.
What is the InChIKey of methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate?
The InChIKey is KEQRPLWHBWAKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c1-16-12(14)9-4-2-6-13-10(9)8-18(15)11-5-3-7-17-11/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate?
methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thiophen-2-ylsulfinylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 114198927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).