methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C18H19N3O8S2 — CID 55667363

IUPACmethyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H19N3O8S2/c1-29-18(24)12-7-15(21(25)26)17(23)19(8-12)10-16(22)20(9-14-3-2-5-30-14)13-4-6-31(27,28)11-13/h2-3,5,7-8,13H,4,6,9-11H2,1H3
InChIKeyBSRCZNGEVLBMEM-UHFFFAOYSA-N
MW469.50 g/mol
LogP0.82
Rot. Bonds7

About methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667363) has the molecular formula C18H19N3O8S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667363
Molecular FormulaC18H19N3O8S2
Molecular Weight469.50 g/mol
Exact Mass469.06
IUPAC Namemethyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H19N3O8S2/c1-29-18(24)12-7-15(21(25)26)17(23)19(8-12)10-16(22)20(9-14-3-2-5-30-14)13-4-6-31(27,28)11-13/h2-3,5,7-8,13H,4,6,9-11H2,1H3
InChIKeyBSRCZNGEVLBMEM-UHFFFAOYSA-N
XLogP0.82
TPSA145.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 50.82
H-Bond Donors ≤ 50
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-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 47504798
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 3366238
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821314
N-(1,1-dioxothiolan-3-yl)-2-[4-(ethoxymethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 86946284
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 120773636

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667363) is methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is BSRCZNGEVLBMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O8S2/c1-29-18(24)12-7-15(21(25)26)17(23)19(8-12)10-16(22)20(9-14-3-2-5-30-14)13-4-6-31(27,28)11-13/h2-3,5,7-8,13H,4,6,9-11H2,1H3.
What are the key properties of methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).