methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate

C13H15N5O2S — CID 103506199

IUPACmethyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cn(C)nc2C)c(C#N)c1N
InChIInChI=1S/C13H15N5O2S/c1-7-8(6-18(2)17-7)5-16-12-9(4-14)10(15)11(21-12)13(19)20-3/h6,16H,5,15H2,1-3H3
InChIKeyXBXCPDVTDCYZRT-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.64
Rot. Bonds4

About methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate

methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate (PubChem CID 103506199) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
PubChem CID103506199
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Namemethyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cn(C)nc2C)c(C#N)c1N
InChIInChI=1S/C13H15N5O2S/c1-7-8(6-18(2)17-7)5-16-12-9(4-14)10(15)11(21-12)13(19)20-3/h6,16H,5,15H2,1-3H3
InChIKeyXBXCPDVTDCYZRT-UHFFFAOYSA-N
XLogP1.64
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

4-amino-5-cyano-2-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-3-carboxamide
CID 103506195
3-amino-4-cyano-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxamide
CID 103507784
methyl 3-amino-4-cyano-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103508015
3-amino-4-cyano-5-[(2-methylphenyl)methylamino]thiophene-2-carboxamide
CID 103432089
3-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-ethylthiophene-2-carboxamide
CID 103506198
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
5-acetyl-4-amino-2-[(4-methylphenyl)methylamino]thiophene-3-carbonitrile
CID 103426327
methyl 3-amino-4-cyano-5-(2,2,3,3-tetrafluoropropylamino)thiophene-2-carboxylate
CID 106296514
5-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,2-thiazole-3,5-diamine
CID 103365158
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate (CID 103506199) is methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCc2cn(C)nc2C)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
The InChIKey is XBXCPDVTDCYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-7-8(6-18(2)17-7)5-16-12-9(4-14)10(15)11(21-12)13(19)20-3/h6,16H,5,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 1.64, 4 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-[(1,3-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103506199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).