methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate

C9H8N2O3S — CID 5178717

IUPACmethyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC#N
InChIInChI=1S/C9H8N2O3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12)
InChIKeyCBTIZGFRAOOIEI-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.39
Rot. Bonds3

About methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate

methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate (PubChem CID 5178717) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
PubChem CID5178717
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Namemethyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC#N
InChIInChI=1S/C9H8N2O3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12)
InChIKeyCBTIZGFRAOOIEI-UHFFFAOYSA-N
XLogP1.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
CID 90146283
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 103706057
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[[2-(cyclopropylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703682
methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 46808882
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate (CID 5178717) is methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC#N.
What is the InChIKey of methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate?
The InChIKey is CBTIZGFRAOOIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2H2,1H3,(H,11,12).
What are the key properties of methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate has a molecular weight of 224.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 5178717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).