methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate

C13H14N2O4S — CID 117128873

IUPACmethyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CCS(=O)(=O)C3)cn2c1
InChIInChI=1S/C13H14N2O4S/c1-19-13(16)9-2-3-12-14-11(7-15(12)6-9)10-4-5-20(17,18)8-10/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyGRSARSYDPFLVPP-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.02
Rot. Bonds2

About methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 117128873) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID117128873
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CCS(=O)(=O)C3)cn2c1
InChIInChI=1S/C13H14N2O4S/c1-19-13(16)9-2-3-12-14-11(7-15(12)6-9)10-4-5-20(17,18)8-10/h2-3,6-7,10H,4-5,8H2,1H3
InChIKeyGRSARSYDPFLVPP-UHFFFAOYSA-N
XLogP1.02
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxycarbonylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 83837508
methyl 2-(piperidin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 117130008
methyl 2-[(1-methylpiperidin-3-yl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 117130150
2-cyclopropylimidazo[1,2-a]pyridine-6-carboxylic acid
CID 63906537
methyl 2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 24993510
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 96576100
methyl 2-(methylsulfanylmethyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 117256159
2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridin-5-amine
CID 117131128
2-(1-propan-2-ylpiperidin-4-yl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 117129022
methyl 2-heptan-4-ylimidazo[1,2-a]pyridine-6-carboxylate
CID 175739428
methyl 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]imidazo[1,2-a]pyridine-6-carboxylate
CID 90692944
methyl 2-piperidin-3-ylimidazo[1,2-a]pyridine-7-carboxylate
CID 117134090

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate (CID 117128873) is methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(C3CCS(=O)(=O)C3)cn2c1.
What is the InChIKey of methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is GRSARSYDPFLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-19-13(16)9-2-3-12-14-11(7-15(12)6-9)10-4-5-20(17,18)8-10/h2-3,6-7,10H,4-5,8H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 117128873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).