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

C24H24BrNO5S — CID 68837432

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccc(C)cc3)c2)c1Br
InChIInChI=1S/C24H24BrNO5S/c1-4-30-19(27)14-31-21-20(25)22(32-23(21)24(28)29-3)17-6-5-7-18(12-17)26-13-16-10-8-15(2)9-11-16/h5-12,26H,4,13-14H2,1-3H3
InChIKeyXZILEEULIBWKOW-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.83
Rot. Bonds9

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

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate (PubChem CID 68837432) has the molecular formula C24H24BrNO5S and a molecular weight of 518.43 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate
PubChem CID68837432
Molecular FormulaC24H24BrNO5S
Molecular Weight518.43 g/mol
Exact Mass517.06
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccc(C)cc3)c2)c1Br
InChIInChI=1S/C24H24BrNO5S/c1-4-30-19(27)14-31-21-20(25)22(32-23(21)24(28)29-3)17-6-5-7-18(12-17)26-13-16-10-8-15(2)9-11-16/h5-12,26H,4,13-14H2,1-3H3
InChIKeyXZILEEULIBWKOW-UHFFFAOYSA-N
XLogP5.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate
CID 68833505
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837710
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
CID 68838784
ethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(piperidin-4-ylamino)phenyl]thiophene-2-carboxylate
CID 146363001
methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 90730742
methyl 4-bromo-5-[3-[[1-[(3-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68832805
methyl 4-bromo-5-[3-[cyclohexyl-(ethylcarbamoylamino)methyl]phenyl]-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 68833534
methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834879
ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917
methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835396
3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
CID 68834601
methyl 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-[(2-methylsulfanylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylate
CID 68835839

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate (CID 68837432) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccc(C)cc3)c2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate?
The InChIKey is XZILEEULIBWKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5S/c1-4-30-19(27)14-31-21-20(25)22(32-23(21)24(28)29-3)17-6-5-7-18(12-17)26-13-16-10-8-15(2)9-11-16/h5-12,26H,4,13-14H2,1-3H3.
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate has a molecular weight of 518.43 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68837432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).