methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate

C18H20N6O4S — CID 144870431

IUPACmethyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N(N)/C(COC(C)=O)=N\N)c2ncc(-c3ccc(C)s3)n2c1
InChIInChI=1S/C18H20N6O4S/c1-10-4-5-15(29-10)14-7-21-17-13(6-12(8-23(14)17)18(26)27-3)24(20)16(22-19)9-28-11(2)25/h4-8H,9,19-20H2,1-3H3/b22-16-
InChIKeyYTKQRCYCNMMGSD-JWGURIENSA-N
MW416.46 g/mol
LogP1.67
Rot. Bonds5

About methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 144870431) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID144870431
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Namemethyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N(N)/C(COC(C)=O)=N\N)c2ncc(-c3ccc(C)s3)n2c1
InChIInChI=1S/C18H20N6O4S/c1-10-4-5-15(29-10)14-7-21-17-13(6-12(8-23(14)17)18(26)27-3)24(20)16(22-19)9-28-11(2)25/h4-8H,9,19-20H2,1-3H3/b22-16-
InChIKeyYTKQRCYCNMMGSD-JWGURIENSA-N
XLogP1.67
TPSA137.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 8-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 118167941
methyl 8-(5-ethyl-2,3-dihydro-1,3,4-oxadiazol-2-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 144870542
8-[amino-[(Z)-1-amino-3,3-difluoroprop-1-en-2-yl]amino]-N-[(2S)-1-hydrazinyl-1-oxopropan-2-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide;ethane
CID 144870432
8-(2,5-dimethylimidazol-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylic acid;ethane
CID 144870470
3-(5-methylthiophen-2-yl)-8-piperazin-1-ylimidazo[1,2-a]pyridine-6-carboxylic acid
CID 118168185
8-(4,4-dimethylpiperidin-1-yl)-N-[(1-methoxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 123858733
8-[5-(difluoromethyl)triazol-1-yl]-N-[(2-methoxypyrimidin-5-yl)methyl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 118167985
methyl 3-bromo-8-(3,5-dimethyl-1,2,4-triazol-4-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 118168390
8-(4-methylpiperidin-1-yl)-N-[(6-methyl-3-pyridinyl)methyl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 118168317
8-(3-methoxypyrrolidin-1-yl)-3-(5-methylthiophen-2-yl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 118168210
N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-8-(4-methylpiperidin-1-yl)-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 123497789
8-[(2,2-difluoro-1-hydrazinylpropylidene)amino]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxamide
CID 144870539

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate (CID 144870431) is methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1cc(N(N)/C(COC(C)=O)=N\N)c2ncc(-c3ccc(C)s3)n2c1.
What is the InChIKey of methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is YTKQRCYCNMMGSD-JWGURIENSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-10-4-5-15(29-10)14-7-21-17-13(6-12(8-23(14)17)18(26)27-3)24(20)16(22-19)9-28-11(2)25/h4-8H,9,19-20H2,1-3H3/b22-16-.
What are the key properties of methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2-acetyloxyethanehydrazonoyl)-aminoamino]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 144870431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).