2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H26BrN3O5S — CID 19559905

IUPAC2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C20H26BrN3O5S/c1-6-10-29-19(26)15-11(3)17(20(27)28-7-2)30-18(15)22-14(25)8-9-24-13(5)16(21)12(4)23-24/h6-10H2,1-5H3,(H,22,25)
InChIKeyDSWAUOALYUYUDZ-UHFFFAOYSA-N
MW500.42 g/mol
LogP4.40
Rot. Bonds9

About 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19559905) has the molecular formula C20H26BrN3O5S and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19559905
Molecular FormulaC20H26BrN3O5S
Molecular Weight500.42 g/mol
Exact Mass499.08
IUPAC Name2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C20H26BrN3O5S/c1-6-10-29-19(26)15-11(3)17(20(27)28-7-2)30-18(15)22-14(25)8-9-24-13(5)16(21)12(4)23-24/h6-10H2,1-5H3,(H,22,25)
InChIKeyDSWAUOALYUYUDZ-UHFFFAOYSA-N
XLogP4.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
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-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552318
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188
2-O-methyl 4-O-propyl 5-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19561991
2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19472053
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19570146
2-O-ethyl 4-O-propyl 5-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19568520

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19559905) is 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)CCn2nc(C)c(Br)c2C)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is DSWAUOALYUYUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O5S/c1-6-10-29-19(26)15-11(3)17(20(27)28-7-2)30-18(15)22-14(25)8-9-24-13(5)16(21)12(4)23-24/h6-10H2,1-5H3,(H,22,25).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 500.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19559905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).