methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate

C12H13N5O2S — CID 103508015

IUPACmethyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCn2cccn2)c(C#N)c1N
InChIInChI=1S/C12H13N5O2S/c1-19-12(18)10-9(14)8(7-13)11(20-10)15-4-6-17-5-2-3-16-17/h2-3,5,15H,4,6,14H2,1H3
InChIKeyQCJSXJMSTTVLKB-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.30
Rot. Bonds5

About methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate

methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate (PubChem CID 103508015) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
PubChem CID103508015
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Namemethyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCn2cccn2)c(C#N)c1N
InChIInChI=1S/C12H13N5O2S/c1-19-12(18)10-9(14)8(7-13)11(20-10)15-4-6-17-5-2-3-16-17/h2-3,5,15H,4,6,14H2,1H3
InChIKeyQCJSXJMSTTVLKB-UHFFFAOYSA-N
XLogP1.30
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103507973
5-acetyl-4-amino-2-(2-pyrazol-1-ylethylamino)thiophene-3-carboxamide
CID 103507969
1-[3-amino-4-propan-2-yloxy-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]ethanone
CID 103507970
1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103506199
5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
CID 103426816
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103425201
4-amino-2-(2-piperidin-1-ylethylamino)-5-propanoylthiophene-3-carbonitrile
CID 103508622
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994
methyl 3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296514

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate (CID 103508015) is methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate is COC(=O)c1sc(NCCn2cccn2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
The InChIKey is QCJSXJMSTTVLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-19-12(18)10-9(14)8(7-13)11(20-10)15-4-6-17-5-2-3-16-17/h2-3,5,15H,4,6,14H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate has a molecular weight of 291.34 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103508015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).