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

C10H13N3O4S2 — CID 103432229

IUPACmethyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCS(C)(=O)=O)sc(C#N)c1N
InChIInChI=1S/C10H13N3O4S2/c1-17-10(14)7-8(12)6(5-11)18-9(7)13-3-4-19(2,15)16/h13H,3-4,12H2,1-2H3
InChIKeySAFZHORLGFKTGB-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.45
Rot. Bonds5

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

methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate (PubChem CID 103432229) has the molecular formula C10H13N3O4S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
PubChem CID103432229
Molecular FormulaC10H13N3O4S2
Molecular Weight303.37 g/mol
Exact Mass303.03
IUPAC Namemethyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NCCS(C)(=O)=O)sc(C#N)c1N
InChIInChI=1S/C10H13N3O4S2/c1-17-10(14)7-8(12)6(5-11)18-9(7)13-3-4-19(2,15)16/h13H,3-4,12H2,1-2H3
InChIKeySAFZHORLGFKTGB-UHFFFAOYSA-N
XLogP0.45
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-amino-5-cyano-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424377
methyl 4-amino-5-cyano-2-(3-methylbutylamino)thiophene-3-carboxylate
CID 103425658
methyl 4-amino-5-cyano-2-(2,2,3,3-tetrafluoropropylamino)thiophene-3-carboxylate
CID 106296505
methyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431148
4-amino-5-cyano-2-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-3-carboxamide
CID 106044889
3-amino-2-N,4-N-dimethyl-5-(2-methylsulfonylethylamino)thiophene-2,4-dicarboxamide
CID 103432242
3-amino-5-(2-methylsulfonylethylamino)thiophene-2-carbonitrile
CID 103432311
4-amino-5-cyano-2-[3-(diethylamino)propylamino]-N-methylthiophene-3-carboxamide
CID 103425944
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
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-methylsulfonylethylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate (CID 103432229) is methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate is COC(=O)c1c(NCCS(C)(=O)=O)sc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate?
The InChIKey is SAFZHORLGFKTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S2/c1-17-10(14)7-8(12)6(5-11)18-9(7)13-3-4-19(2,15)16/h13H,3-4,12H2,1-2H3.
What are the key properties of methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate?
methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyano-2-(2-methylsulfonylethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103432229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).