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

C18H22BrN3O5S — CID 19535405

IUPAC2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2ncc(Br)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C18H22BrN3O5S/c1-6-7-27-17(24)13-9(2)14(18(25)26-5)28-16(13)21-15(23)11(4)22-10(3)12(19)8-20-22/h8,11H,6-7H2,1-5H3,(H,21,23)
InChIKeyHUXRSEMVSBIMOV-UHFFFAOYSA-N
MW472.36 g/mol
LogP3.88
Rot. Bonds7

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

2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19535405) has the molecular formula C18H22BrN3O5S and a molecular weight of 472.36 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19535405
Molecular FormulaC18H22BrN3O5S
Molecular Weight472.36 g/mol
Exact Mass471.05
IUPAC Name2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2ncc(Br)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C18H22BrN3O5S/c1-6-7-27-17(24)13-9(2)14(18(25)26-5)28-16(13)21-15(23)11(4)22-10(3)12(19)8-20-22/h8,11H,6-7H2,1-5H3,(H,21,23)
InChIKeyHUXRSEMVSBIMOV-UHFFFAOYSA-N
XLogP3.88
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19531851
2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methylpyrazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19474527
2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19532757
propyl 2-[2-(4-bromopyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19537525
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487978
ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19535384
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17022302
dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19535405) is 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)C(C)n2ncc(Br)c2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HUXRSEMVSBIMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O5S/c1-6-7-27-17(24)13-9(2)14(18(25)26-5)28-16(13)21-15(23)11(4)22-10(3)12(19)8-20-22/h8,11H,6-7H2,1-5H3,(H,21,23).
What are the key properties of 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 472.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19535405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).