ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate

C17H21NO7S2 — CID 55425930

IUPACethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO7S2/c1-2-24-17(21)14-12(10-3-4-10)8-26-15(14)18-13(19)7-25-16(20)11-5-6-27(22,23)9-11/h8,10-11H,2-7,9H2,1H3,(H,18,19)
InChIKeyKOCVUDAXWBHDCG-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.72
Rot. Bonds7

About ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 55425930) has the molecular formula C17H21NO7S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID55425930
Molecular FormulaC17H21NO7S2
Molecular Weight415.49 g/mol
Exact Mass415.08
IUPAC Nameethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO7S2/c1-2-24-17(21)14-12(10-3-4-10)8-26-15(14)18-13(19)7-25-16(20)11-5-6-27(22,23)9-11/h8,10-11H,2-7,9H2,1H3,(H,18,19)
InChIKeyKOCVUDAXWBHDCG-UHFFFAOYSA-N
XLogP1.72
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[[2-(4-fluorobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2627168
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
ethyl 2-[[2-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 9065788
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[[2-[2-(4-fluorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55476907
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 8552784
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554193
ethyl 4-cyclopropyl-2-[[2-(2-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7819088
[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26918293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 55425930) is ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is KOCVUDAXWBHDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7S2/c1-2-24-17(21)14-12(10-3-4-10)8-26-15(14)18-13(19)7-25-16(20)11-5-6-27(22,23)9-11/h8,10-11H,2-7,9H2,1H3,(H,18,19).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-(1,1-dioxothiolane-3-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55425930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).