ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride

C14H23ClN2O3S — CID 119677230

IUPACethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)CC(C)N)sc(C)c1CC.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-5-10-9(4)20-13(12(10)14(18)19-6-2)16-11(17)7-8(3)15;/h8H,5-7,15H2,1-4H3,(H,16,17);1H
InChIKeyKSOKWBOTWUBESM-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride

ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride (PubChem CID 119677230) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
PubChem CID119677230
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Nameethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)CC(C)N)sc(C)c1CC.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-5-10-9(4)20-13(12(10)14(18)19-6-2)16-11(17)7-8(3)15;/h8H,5-7,15H2,1-4H3,(H,16,17);1H
InChIKeyKSOKWBOTWUBESM-UHFFFAOYSA-N
XLogP2.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
ethyl 2-[(3-acetamido-3-phenylpropanoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55335290
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
ethyl 4-ethyl-5-methyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 7557987
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride (CID 119677230) is ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)CC(C)N)sc(C)c1CC.Cl.
What is the InChIKey of ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride?
The InChIKey is KSOKWBOTWUBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S.ClH/c1-5-10-9(4)20-13(12(10)14(18)19-6-2)16-11(17)7-8(3)15;/h8H,5-7,15H2,1-4H3,(H,16,17);1H.
What are the key properties of ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride?
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 119677230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).