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

C21H20BrNO6S — CID 68833505

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccco3)c2)c1Br
InChIInChI=1S/C21H20BrNO6S/c1-3-27-16(24)12-29-18-17(22)19(30-20(18)21(25)26-2)13-6-4-7-14(10-13)23-11-15-8-5-9-28-15/h4-10,23H,3,11-12H2,1-2H3
InChIKeyNEFIHRCABZHIPS-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.11
Rot. Bonds9

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

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate (PubChem CID 68833505) has the molecular formula C21H20BrNO6S and a molecular weight of 494.36 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate
PubChem CID68833505
Molecular FormulaC21H20BrNO6S
Molecular Weight494.36 g/mol
Exact Mass493.02
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccco3)c2)c1Br
InChIInChI=1S/C21H20BrNO6S/c1-3-27-16(24)12-29-18-17(22)19(30-20(18)21(25)26-2)13-6-4-7-14(10-13)23-11-15-8-5-9-28-15/h4-10,23H,3,11-12H2,1-2H3
InChIKeyNEFIHRCABZHIPS-UHFFFAOYSA-N
XLogP5.11
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(4-methylphenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837432
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
CID 68837710
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-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834879
N-(furan-2-ylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 43714289
ethyl 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(2-oxo-2-prop-2-enoxyethoxy)thiophene-2-carboxylate
CID 68832917
1-[3-(furan-2-ylmethylamino)phenyl]propan-1-one
CID 122234636
methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835396
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 40624817
methyl 4-bromo-5-[3-[cyclohexylmethyl(methoxycarbonyl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835269

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate (CID 68833505) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccco3)c2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate?
The InChIKey is NEFIHRCABZHIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO6S/c1-3-27-16(24)12-29-18-17(22)19(30-20(18)21(25)26-2)13-6-4-7-14(10-13)23-11-15-8-5-9-28-15/h4-10,23H,3,11-12H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 494.36 g/mol, XLogP of 5.11, 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-(furan-2-ylmethylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68833505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).