methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate

C11H16N4O2S — CID 103424377

IUPACmethyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCN(C)C)sc(C#N)c1N
InChIInChI=1S/C11H16N4O2S/c1-15(2)5-4-14-10-8(11(16)17-3)9(13)7(6-12)18-10/h14H,4-5,13H2,1-3H3
InChIKeyRRGMDWLUGTVCFU-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.96
Rot. Bonds5

About methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate

methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate (PubChem CID 103424377) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
PubChem CID103424377
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Namemethyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCN(C)C)sc(C#N)c1N
InChIInChI=1S/C11H16N4O2S/c1-15(2)5-4-14-10-8(11(16)17-3)9(13)7(6-12)18-10/h14H,4-5,13H2,1-3H3
InChIKeyRRGMDWLUGTVCFU-UHFFFAOYSA-N
XLogP0.96
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
CID 103432229
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate
CID 103424361
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350
methyl 4-amino-5-(cyclopropanecarbonyl)-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424345
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
CID 106296505
4-amino-5-cyano-2-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-3-carboxamide
CID 106044889
3-amino-5-[3-(dimethylamino)propylamino]-4-methoxythiophene-2-carbonitrile
CID 103426197
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 4-amino-5-cyano-2-[methyl(3-methylbutyl)amino]thiophene-3-carboxylate
CID 103417875

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate (CID 103424377) is methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate is COC(=O)c1c(NCCN(C)C)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate?
The InChIKey is RRGMDWLUGTVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-15(2)5-4-14-10-8(11(16)17-3)9(13)7(6-12)18-10/h14H,4-5,13H2,1-3H3.
What are the key properties of methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate is sourced from PubChem (CID 103424377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).