ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate

C9H12N2O3S — CID 602876

IUPACethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(N)=O)c(C)c1N
InChIInChI=1S/C9H12N2O3S/c1-3-14-9(13)7-5(10)4(2)6(15-7)8(11)12/h3,10H2,1-2H3,(H2,11,12)
InChIKeyZGAGWTWEUULLQJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.91
Rot. Bonds3

About ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate

ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate (PubChem CID 602876) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
PubChem CID602876
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(N)=O)c(C)c1N
InChIInChI=1S/C9H12N2O3S/c1-3-14-9(13)7-5(10)4(2)6(15-7)8(11)12/h3,10H2,1-2H3,(H2,11,12)
InChIKeyZGAGWTWEUULLQJ-UHFFFAOYSA-N
XLogP0.91
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-5-(3,5-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398439
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
CID 63398527
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
ethyl 3-amino-4-ethyl-5-methoxythiophene-2-carboxylate
CID 19064904
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
CID 103426909
ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 3552288
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
ethyl 3-amino-4-carbamoyl-5-[ethyl(propyl)amino]thiophene-2-carboxylate
CID 103421055
ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
CID 103423556

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate (CID 602876) is ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate is CCOC(=O)c1sc(C(N)=O)c(C)c1N.
What is the InChIKey of ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate?
The InChIKey is ZGAGWTWEUULLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-14-9(13)7-5(10)4(2)6(15-7)8(11)12/h3,10H2,1-2H3,(H2,11,12).
What are the key properties of ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate?
ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 602876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).