ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate

C13H21N3O3S — CID 103426909

IUPACethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)C(C)C)sc(C(N)=O)c1N
InChIInChI=1S/C13H21N3O3S/c1-5-19-13(18)8-9(14)10(11(15)17)20-12(8)16-7(4)6(2)3/h6-7,16H,5,14H2,1-4H3,(H2,15,17)
InChIKeyXESMDSJEHINFJV-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.06
Rot. Bonds6

About ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate

ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate (PubChem CID 103426909) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
PubChem CID103426909
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Nameethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)C(C)C)sc(C(N)=O)c1N
InChIInChI=1S/C13H21N3O3S/c1-5-19-13(18)8-9(14)10(11(15)17)20-12(8)16-7(4)6(2)3/h6-7,16H,5,14H2,1-4H3,(H2,15,17)
InChIKeyXESMDSJEHINFJV-UHFFFAOYSA-N
XLogP2.06
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878
ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
CID 103423556
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559
ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
CID 103506996
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
CID 103424125
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
3-amino-2-N,4-N-dimethyl-5-(3-methylbutan-2-ylamino)thiophene-2,4-dicarboxamide
CID 103426938
ethyl 4-amino-5-carbamoyl-2-[methyl(2-methylpropyl)amino]thiophene-3-carboxylate
CID 103421193
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
CID 602876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate (CID 103426909) is ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(C)C(C)C)sc(C(N)=O)c1N.
What is the InChIKey of ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate?
The InChIKey is XESMDSJEHINFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-19-13(18)8-9(14)10(11(15)17)20-12(8)16-7(4)6(2)3/h6-7,16H,5,14H2,1-4H3,(H2,15,17).
What are the key properties of ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate?
ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103426909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).