methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

C25H33BrN2O7S2 — CID 68834879

IUPACmethyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)OC)c(OCC(=O)OC(C)(C)C)c3Br)c2)CC1
InChIInChI=1S/C25H33BrN2O7S2/c1-6-37(31,32)28-12-10-17(11-13-28)27-18-9-7-8-16(14-18)22-20(26)21(23(36-22)24(30)33-5)34-15-19(29)35-25(2,3)4/h7-9,14,17,27H,6,10-13,15H2,1-5H3
InChIKeyUPLMLKHYRHKPEB-UHFFFAOYSA-N
MW617.58 g/mol
LogP4.91
Rot. Bonds9

About methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate

methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate (PubChem CID 68834879) has the molecular formula C25H33BrN2O7S2 and a molecular weight of 617.58 g/mol. Its IUPAC name is methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
PubChem CID68834879
Molecular FormulaC25H33BrN2O7S2
Molecular Weight617.58 g/mol
Exact Mass616.09
IUPAC Namemethyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
SMILESCCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)OC)c(OCC(=O)OC(C)(C)C)c3Br)c2)CC1
InChIInChI=1S/C25H33BrN2O7S2/c1-6-37(31,32)28-12-10-17(11-13-28)27-18-9-7-8-16(14-18)22-20(26)21(23(36-22)24(30)33-5)34-15-19(29)35-25(2,3)4/h7-9,14,17,27H,6,10-13,15H2,1-5H3
InChIKeyUPLMLKHYRHKPEB-UHFFFAOYSA-N
XLogP4.91
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The IUPAC name of 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) is methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is CCS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)OC)c(OCC(=O)OC(C)(C)C)c3Br)c2)CC1.
What is the InChIKey of methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
The InChIKey is UPLMLKHYRHKPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O7S2/c1-6-37(31,32)28-12-10-17(11-13-28)27-18-9-7-8-16(14-18)22-20(26)21(23(36-22)24(30)33-5)34-15-19(29)35-25(2,3)4/h7-9,14,17,27H,6,10-13,15H2,1-5H3.
What are the key properties of methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate?
methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate has a molecular weight of 617.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68834879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).