ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C18H25N3O3S — CID 55542519

IUPACethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C)cc2C)sc(C)c1CC
InChIInChI=1S/C18H25N3O3S/c1-6-14-13(5)25-17(16(14)18(23)24-7-2)19-15(22)8-9-21-12(4)10-11(3)20-21/h10H,6-9H2,1-5H3,(H,19,22)
InChIKeyBWURURXKMUSTKT-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55542519) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID55542519
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C)cc2C)sc(C)c1CC
InChIInChI=1S/C18H25N3O3S/c1-6-14-13(5)25-17(16(14)18(23)24-7-2)19-15(22)8-9-21-12(4)10-11(3)20-21/h10H,6-9H2,1-5H3,(H,19,22)
InChIKeyBWURURXKMUSTKT-UHFFFAOYSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19557462
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482999
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55542457
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
ethyl 4-ethyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 8987932
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230
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 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
ethyl 4-ethyl-5-methyl-2-[[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 55444307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 55542519) is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCn2nc(C)cc2C)sc(C)c1CC.
What is the InChIKey of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is BWURURXKMUSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-14-13(5)25-17(16(14)18(23)24-7-2)19-15(22)8-9-21-12(4)10-11(3)20-21/h10H,6-9H2,1-5H3,(H,19,22).
What are the key properties of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55542519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).