methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate

C22H21BrN2O5S — CID 68833827

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3cccnc3)c2)c1Br
InChIInChI=1S/C22H21BrN2O5S/c1-3-29-17(26)13-30-19-18(23)20(31-21(19)22(27)28-2)15-7-4-8-16(10-15)25-12-14-6-5-9-24-11-14/h4-11,25H,3,12-13H2,1-2H3
InChIKeyNOAMEMLCUUZKMO-UHFFFAOYSA-N
MW505.39 g/mol
LogP4.91
Rot. Bonds9

About methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate (PubChem CID 68833827) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate
PubChem CID68833827
Molecular FormulaC22H21BrN2O5S
Molecular Weight505.39 g/mol
Exact Mass504.04
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3cccnc3)c2)c1Br
InChIInChI=1S/C22H21BrN2O5S/c1-3-29-17(26)13-30-19-18(23)20(31-21(19)22(27)28-2)15-7-4-8-16(10-15)25-12-14-6-5-9-24-11-14/h4-11,25H,3,12-13H2,1-2H3
InChIKeyNOAMEMLCUUZKMO-UHFFFAOYSA-N
XLogP4.91
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate (CID 68833827) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3cccnc3)c2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate?
The InChIKey is NOAMEMLCUUZKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-3-29-17(26)13-30-19-18(23)20(31-21(19)22(27)28-2)15-7-4-8-16(10-15)25-12-14-6-5-9-24-11-14/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 505.39 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68833827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).