methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

C10H10N2O4S — CID 4962422

IUPACmethyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc(N)c1C#N
InChIInChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3
InChIKeyBLYLWUDQKYBGJD-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.70
Rot. Bonds3

About methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate

methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate (PubChem CID 4962422) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
PubChem CID4962422
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Namemethyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc(N)c1C#N
InChIInChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3
InChIKeyBLYLWUDQKYBGJD-UHFFFAOYSA-N
XLogP0.70
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 78537
Ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 602880
Methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
CID 596903
4-Ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 1573152
Ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 611221
2,4-Dimethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 607607
Ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
CID 610877
(5-Amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825547
Isopropyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate
CID 602886
2-Ethyl 4-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 611242
4-Ethyl 2-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 785129
Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
CID 819623

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate (CID 4962422) is methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate is COC(=O)Cc1c(C(=O)OC)sc(N)c1C#N.
What is the InChIKey of methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate?
The InChIKey is BLYLWUDQKYBGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-15-7(13)3-5-6(4-11)9(12)17-8(5)10(14)16-2/h3,12H2,1-2H3.
What are the key properties of methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate?
methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate has a molecular weight of 254.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate is sourced from PubChem (CID 4962422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).