ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate

C10H12N2O5S — CID 7121685

IUPACethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)CC
InChIInChI=1S/C10H12N2O5S/c1-3-7(13)11-9-6(10(14)17-4-2)5-8(18-9)12(15)16/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyKQQFAYFEDBTVKW-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.18
Rot. Bonds5

About ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate

ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate (PubChem CID 7121685) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
PubChem CID7121685
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Nameethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)CC
InChIInChI=1S/C10H12N2O5S/c1-3-7(13)11-9-6(10(14)17-4-2)5-8(18-9)12(15)16/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyKQQFAYFEDBTVKW-UHFFFAOYSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
CID 23936751
ethyl 5-nitro-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 23993794
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 3679747
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5-nitrothiophene-3-carboxylate
CID 16934398
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate (CID 7121685) is ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)CC.
What is the InChIKey of ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate?
The InChIKey is KQQFAYFEDBTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-3-7(13)11-9-6(10(14)17-4-2)5-8(18-9)12(15)16/h5H,3-4H2,1-2H3,(H,11,13).
What are the key properties of ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate?
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate has a molecular weight of 272.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 7121685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).