ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C13H20N2O4S — CID 81088303

IUPACethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(N)COC)sc(C)c1C
InChIInChI=1S/C13H20N2O4S/c1-5-19-13(17)10-7(2)8(3)20-12(10)15-11(16)9(14)6-18-4/h9H,5-6,14H2,1-4H3,(H,15,16)
InChIKeyHIRODASWEQISNO-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.45
Rot. Bonds6

About ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 81088303) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID81088303
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(N)COC)sc(C)c1C
InChIInChI=1S/C13H20N2O4S/c1-5-19-13(17)10-7(2)8(3)20-12(10)15-11(16)9(14)6-18-4/h9H,5-6,14H2,1-4H3,(H,15,16)
InChIKeyHIRODASWEQISNO-UHFFFAOYSA-N
XLogP1.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43403954
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
2-amino-N-(2,4-dimethyl-1,3-thiazol-5-yl)-3-methoxypropanamide;hydrochloride
CID 120992010
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-[2-(4-methoxyphenoxy)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17034262
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 81088303) is ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(N)COC)sc(C)c1C.
What is the InChIKey of ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HIRODASWEQISNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-19-13(17)10-7(2)8(3)20-12(10)15-11(16)9(14)6-18-4/h9H,5-6,14H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 81088303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).