ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate

C15H24N2O3S — CID 65229431

IUPACethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C(CN)C(C)C
InChIInChI=1S/C15H24N2O3S/c1-5-10-7-11(15(19)20-6-2)14(21-10)17-13(18)12(8-16)9(3)4/h7,9,12H,5-6,8,16H2,1-4H3,(H,17,18)
InChIKeyGRYQKRNDZQFKNB-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.66
Rot. Bonds7

About ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 65229431) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID65229431
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)C(CN)C(C)C
InChIInChI=1S/C15H24N2O3S/c1-5-10-7-11(15(19)20-6-2)14(21-10)17-13(18)12(8-16)9(3)4/h7,9,12H,5-6,8,16H2,1-4H3,(H,17,18)
InChIKeyGRYQKRNDZQFKNB-UHFFFAOYSA-N
XLogP2.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-amino-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 61259040
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
ethyl 2-(2-methylpropanoylamino)-5-propylthiophene-3-carboxylate
CID 46095194
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 5-ethyl-2-[2-(4-fluorophenoxy)propanoylamino]thiophene-3-carboxylate
CID 43008127
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 5-ethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 1406514
ethyl 5-ethyl-2-[(5-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 114822083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate (CID 65229431) is ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)C(CN)C(C)C.
What is the InChIKey of ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is GRYQKRNDZQFKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-5-10-7-11(15(19)20-6-2)14(21-10)17-13(18)12(8-16)9(3)4/h7,9,12H,5-6,8,16H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 65229431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).