dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate

C14H10N2O5S — CID 110194732

IUPACdimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)C1(C#N)C(C(=O)c2cccs2)C1(C#N)C(=O)OC
InChIInChI=1S/C14H10N2O5S/c1-20-11(18)13(6-15)10(9(17)8-4-3-5-22-8)14(13,7-16)12(19)21-2/h3-5,10H,1-2H3
InChIKeyLCASRKXRSHUYIQ-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.93
Rot. Bonds4

About dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate

dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate (PubChem CID 110194732) has the molecular formula C14H10N2O5S and a molecular weight of 318.31 g/mol. Its IUPAC name is dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
PubChem CID110194732
Molecular FormulaC14H10N2O5S
Molecular Weight318.31 g/mol
Exact Mass318.03
IUPAC Namedimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
SMILESCOC(=O)C1(C#N)C(C(=O)c2cccs2)C1(C#N)C(=O)OC
InChIInChI=1S/C14H10N2O5S/c1-20-11(18)13(6-15)10(9(17)8-4-3-5-22-8)14(13,7-16)12(19)21-2/h3-5,10H,1-2H3
InChIKeyLCASRKXRSHUYIQ-UHFFFAOYSA-N
XLogP0.93
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

cis-dimethyl (1S,2R)-1,2-dicyano-3-(furan-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 122214502
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 548816
N-(4-cyanophenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82120465
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
CID 43834759
methyl 1,2,2,6,6-pentamethyl-4-(thiophene-2-carbonyloxy)piperidine-4-carboxylate;hydrochloride
CID 24842628
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074
cis-dimethyl (2S,3S)-2-(benzenesulfonyl)-2-cyano-3-thiophen-2-ylcyclopropane-1,1-dicarboxylate
CID 122201868
N-[5-cyano-2-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
CID 86815046

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate?
The IUPAC name of dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate (CID 110194732) is dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate is COC(=O)C1(C#N)C(C(=O)c2cccs2)C1(C#N)C(=O)OC.
What is the InChIKey of dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate?
The InChIKey is LCASRKXRSHUYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5S/c1-20-11(18)13(6-15)10(9(17)8-4-3-5-22-8)14(13,7-16)12(19)21-2/h3-5,10H,1-2H3.
What are the key properties of dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate?
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate has a molecular weight of 318.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 110194732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).