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

C17H21BrN4O4S — CID 19559910

IUPACethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C17H21BrN4O4S/c1-5-26-17(25)12-8(2)14(15(19)24)27-16(12)20-11(23)6-7-22-10(4)13(18)9(3)21-22/h5-7H2,1-4H3,(H2,19,24)(H,20,23)
InChIKeyCERVONRAVCPMKL-UHFFFAOYSA-N
MW457.35 g/mol
LogP2.94
Rot. Bonds7

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

ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19559910) has the molecular formula C17H21BrN4O4S and a molecular weight of 457.35 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19559910
Molecular FormulaC17H21BrN4O4S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC Nameethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)sc(C(N)=O)c1C
InChIInChI=1S/C17H21BrN4O4S/c1-5-26-17(25)12-8(2)14(15(19)24)27-16(12)20-11(23)6-7-22-10(4)13(18)9(3)21-22/h5-7H2,1-4H3,(H2,19,24)(H,20,23)
InChIKeyCERVONRAVCPMKL-UHFFFAOYSA-N
XLogP2.94
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
dimethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559898
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567748
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19517144
ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19264216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19559910) is ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is CERVONRAVCPMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O4S/c1-5-26-17(25)12-8(2)14(15(19)24)27-16(12)20-11(23)6-7-22-10(4)13(18)9(3)21-22/h5-7H2,1-4H3,(H2,19,24)(H,20,23).
What are the key properties of ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 457.35 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19559910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).