ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate

C14H16N2O5S2 — CID 55413929

IUPACethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCS(=O)(=O)C2)c(C#N)c1C
InChIInChI=1S/C14H16N2O5S2/c1-3-21-14(18)11-8(2)10(6-15)13(22-11)16-12(17)9-4-5-23(19,20)7-9/h9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyNJYALRFQJKKRTK-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.48
Rot. Bonds4

About ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 55413929) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID55413929
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Nameethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCS(=O)(=O)C2)c(C#N)c1C
InChIInChI=1S/C14H16N2O5S2/c1-3-21-14(18)11-8(2)10(6-15)13(22-11)16-12(17)9-4-5-23(19,20)7-9/h9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyNJYALRFQJKKRTK-UHFFFAOYSA-N
XLogP1.48
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
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ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
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ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
ethyl 4-cyano-3-methyl-5-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 55336727
ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 16861777
(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 95568336
ethyl 4-cyano-3-methyl-5-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
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ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 5-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17308595
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate (CID 55413929) is ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCS(=O)(=O)C2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is NJYALRFQJKKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-3-21-14(18)11-8(2)10(6-15)13(22-11)16-12(17)9-4-5-23(19,20)7-9/h9H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[(1,1-dioxothiolane-3-carbonyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55413929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).