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

C23H21BrN2O6S — CID 68833145

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NC(=O)Cc3ccccn3)c2)c1Br
InChIInChI=1S/C23H21BrN2O6S/c1-3-31-18(28)13-32-20-19(24)21(33-22(20)23(29)30-2)14-7-6-9-16(11-14)26-17(27)12-15-8-4-5-10-25-15/h4-11H,3,12-13H2,1-2H3,(H,26,27)
InChIKeyDHAJQNCJKDDEOM-UHFFFAOYSA-N
MW533.40 g/mol
LogP4.48
Rot. Bonds9

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

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate (PubChem CID 68833145) has the molecular formula C23H21BrN2O6S and a molecular weight of 533.40 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate
PubChem CID68833145
Molecular FormulaC23H21BrN2O6S
Molecular Weight533.40 g/mol
Exact Mass532.03
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NC(=O)Cc3ccccn3)c2)c1Br
InChIInChI=1S/C23H21BrN2O6S/c1-3-31-18(28)13-32-20-19(24)21(33-22(20)23(29)30-2)14-7-6-9-16(11-14)26-17(27)12-15-8-4-5-10-25-15/h4-11H,3,12-13H2,1-2H3,(H,26,27)
InChIKeyDHAJQNCJKDDEOM-UHFFFAOYSA-N
XLogP4.48
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate (CID 68833145) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NC(=O)Cc3ccccn3)c2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate?
The InChIKey is DHAJQNCJKDDEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O6S/c1-3-31-18(28)13-32-20-19(24)21(33-22(20)23(29)30-2)14-7-6-9-16(11-14)26-17(27)12-15-8-4-5-10-25-15/h4-11H,3,12-13H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate has a molecular weight of 533.40 g/mol, XLogP of 4.48, 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-[(2-pyridin-2-ylacetyl)amino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68833145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).