ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate

C15H18N4O5S — CID 31927490

IUPACethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O5S/c1-3-10-7-11(15(21)24-4-2)14(25-10)17-13(20)5-6-18-8-12(16-9-18)19(22)23/h7-9H,3-6H2,1-2H3,(H,17,20)
InChIKeyOHRNLZVPLVXLPW-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.62
Rot. Bonds8

About ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate (PubChem CID 31927490) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
PubChem CID31927490
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Nameethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O5S/c1-3-10-7-11(15(21)24-4-2)14(25-10)17-13(20)5-6-18-8-12(16-9-18)19(22)23/h7-9H,3-6H2,1-2H3,(H,17,20)
InChIKeyOHRNLZVPLVXLPW-UHFFFAOYSA-N
XLogP2.62
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
1-[3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470652
ethyl 5-ethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]thiophene-3-carboxylate
CID 51294975
ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7865151
ethyl 5-ethyl-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]thiophene-3-carboxylate
CID 43038803
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
ethyl 4-(4-nitroimidazol-1-yl)butanoate
CID 20711251

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate (CID 31927490) is ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is OHRNLZVPLVXLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-3-10-7-11(15(21)24-4-2)14(25-10)17-13(20)5-6-18-8-12(16-9-18)19(22)23/h7-9H,3-6H2,1-2H3,(H,17,20).
What are the key properties of ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 31927490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).