methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate

C17H18BrNO5S — CID 68832700

IUPACmethyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccnc2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H18BrNO5S/c1-17(2,3)24-11(20)9-23-13-12(18)14(10-6-5-7-19-8-10)25-15(13)16(21)22-4/h5-8H,9H2,1-4H3
InChIKeyZCOYQWAQYGTNMR-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.08
Rot. Bonds5

About methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate

methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate (PubChem CID 68832700) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate
PubChem CID68832700
Molecular FormulaC17H18BrNO5S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC Namemethyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccnc2)c(Br)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H18BrNO5S/c1-17(2,3)24-11(20)9-23-13-12(18)14(10-6-5-7-19-8-10)25-15(13)16(21)22-4/h5-8H,9H2,1-4H3
InChIKeyZCOYQWAQYGTNMR-UHFFFAOYSA-N
XLogP4.08
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate (CID 68832700) is methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2cccnc2)c(Br)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate?
The InChIKey is ZCOYQWAQYGTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5S/c1-17(2,3)24-11(20)9-23-13-12(18)14(10-6-5-7-19-8-10)25-15(13)16(21)22-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate?
methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate has a molecular weight of 428.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pyridin-3-ylthiophene-2-carboxylate is sourced from PubChem (CID 68832700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).