methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C17H17N3O8S — CID 55665215

IUPACmethyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)cc1C
InChIInChI=1S/C17H17N3O8S/c1-4-28-17(24)14-9(2)5-13(29-14)18-12(21)8-19-7-10(16(23)27-3)6-11(15(19)22)20(25)26/h5-7H,4,8H2,1-3H3,(H,18,21)
InChIKeyXXBPCJALHIFLOZ-UHFFFAOYSA-N
MW423.40 g/mol
LogP1.73
Rot. Bonds7

About methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55665215) has the molecular formula C17H17N3O8S and a molecular weight of 423.40 g/mol. Its IUPAC name is methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55665215
Molecular FormulaC17H17N3O8S
Molecular Weight423.40 g/mol
Exact Mass423.07
IUPAC Namemethyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)cc1C
InChIInChI=1S/C17H17N3O8S/c1-4-28-17(24)14-9(2)5-13(29-14)18-12(21)8-19-7-10(16(23)27-3)6-11(15(19)22)20(25)26/h5-7H,4,8H2,1-3H3,(H,18,21)
InChIKeyXXBPCJALHIFLOZ-UHFFFAOYSA-N
XLogP1.73
TPSA146.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 55465085
ethyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24566355
ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55331730
methyl 1-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665260
ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 51135504
ethyl 5-[[4-(2-methoxyethylamino)-3-nitrobenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55394027
methyl 1-[2-(4-acetamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667481
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667500
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55665215) is methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)cc1C.
What is the InChIKey of methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is XXBPCJALHIFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O8S/c1-4-28-17(24)14-9(2)5-13(29-14)18-12(21)8-19-7-10(16(23)27-3)6-11(15(19)22)20(25)26/h5-7H,4,8H2,1-3H3,(H,18,21).
What are the key properties of methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55665215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).