2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine

C12H15N3O6S2 — CID 86714639

IUPAC2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine
SMILESCCOC(=O)c1cn2cc(N(CS(C)(=O)=O)S(=O)O)ccc2n1
InChIInChI=1S/C12H15N3O6S2/c1-3-21-12(16)10-7-14-6-9(4-5-11(14)13-10)15(22(17)18)8-23(2,19)20/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyLIBHFWSWBSOJAG-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.46
Rot. Bonds6

About 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine

2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine (PubChem CID 86714639) has the molecular formula C12H15N3O6S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine
PubChem CID86714639
Molecular FormulaC12H15N3O6S2
Molecular Weight361.40 g/mol
Exact Mass361.04
IUPAC Name2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine
SMILESCCOC(=O)c1cn2cc(N(CS(C)(=O)=O)S(=O)O)ccc2n1
InChIInChI=1S/C12H15N3O6S2/c1-3-21-12(16)10-7-14-6-9(4-5-11(14)13-10)15(22(17)18)8-23(2,19)20/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyLIBHFWSWBSOJAG-UHFFFAOYSA-N
XLogP0.46
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[bis(methylsulfonyl)amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 131732205
ethyl 6-(methylsulfonylmethylsulfonylamino)imidazo[1,2-a]pyridine-2-carboxylate
CID 89157758
ethyl 6-chloroimidazo[1,2-a]pyridine-2-carboxylate;hydrobromide
CID 17389574
ethyl 6-amino-7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 14761405
ethyl 6-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridine-2-carboxylate
CID 156793535
ethyl 6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 154664779
ethane;ethyl 6-methylimidazo[1,2-b]pyridazine-2-carboxylate
CID 171811452
ethyl 6-(3-methyl-1,2-dihydrotriazol-5-yl)imidazo[1,2-a]pyridine-2-carboxylate
CID 138663394
ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate
CID 159035617
ethyl 6-oxo-5H-imidazo[1,2-b]pyridazine-2-carboxylate
CID 131439618
ethyl 8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 57360969
(2-ethoxycarbonylimidazo[1,2-a]pyridin-7-yl)boronic acid
CID 167350393

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine?
The IUPAC name of 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine (CID 86714639) is 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine is CCOC(=O)c1cn2cc(N(CS(C)(=O)=O)S(=O)O)ccc2n1.
What is the InChIKey of 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine?
The InChIKey is LIBHFWSWBSOJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6S2/c1-3-21-12(16)10-7-14-6-9(4-5-11(14)13-10)15(22(17)18)8-23(2,19)20/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine?
2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine has a molecular weight of 361.40 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-6-[methylsulfonylmethyl(sulfino)amino]imidazo[1,2-a]pyridine is sourced from PubChem (CID 86714639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).