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

C17H17N3O6S — CID 47504798

IUPACmethyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N(Cc2ccsc2)C2CC2)c1
InChIInChI=1S/C17H17N3O6S/c1-26-17(23)12-6-14(20(24)25)16(22)18(8-12)9-15(21)19(13-2-3-13)7-11-4-5-27-10-11/h4-6,8,10,13H,2-3,7,9H2,1H3
InChIKeyOUMBUHFBXLOKOB-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.80
Rot. Bonds7

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

methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 47504798) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID47504798
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Namemethyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N(Cc2ccsc2)C2CC2)c1
InChIInChI=1S/C17H17N3O6S/c1-26-17(23)12-6-14(20(24)25)16(22)18(8-12)9-15(21)19(13-2-3-13)7-11-4-5-27-10-11/h4-6,8,10,13H,2-3,7,9H2,1H3
InChIKeyOUMBUHFBXLOKOB-UHFFFAOYSA-N
XLogP1.80
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 47504798) is methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N(Cc2ccsc2)C2CC2)c1.
What is the InChIKey of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is OUMBUHFBXLOKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-26-17(23)12-6-14(20(24)25)16(22)18(8-12)9-15(21)19(13-2-3-13)7-11-4-5-27-10-11/h4-6,8,10,13H,2-3,7,9H2,1H3.
What are the key properties of methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 47504798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).