4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid

C23H26BrNO7S — CID 91399575

IUPAC4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)COc1c(C(=O)O)sc(-c2cccc(OC(=O)N3CCCCC3)c2)c1Br
InChIInChI=1S/C23H26BrNO7S/c1-23(2,3)32-16(26)13-30-18-17(24)19(33-20(18)21(27)28)14-8-7-9-15(12-14)31-22(29)25-10-5-4-6-11-25/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,27,28)
InChIKeyPWQLQYHGSXLLRK-UHFFFAOYSA-N
MW540.43 g/mol
LogP5.58
Rot. Bonds6

About 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid

4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 91399575) has the molecular formula C23H26BrNO7S and a molecular weight of 540.43 g/mol. Its IUPAC name is 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid
PubChem CID91399575
Molecular FormulaC23H26BrNO7S
Molecular Weight540.43 g/mol
Exact Mass539.06
IUPAC Name4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)COc1c(C(=O)O)sc(-c2cccc(OC(=O)N3CCCCC3)c2)c1Br
InChIInChI=1S/C23H26BrNO7S/c1-23(2,3)32-16(26)13-30-18-17(24)19(33-20(18)21(27)28)14-8-7-9-15(12-14)31-22(29)25-10-5-4-6-11-25/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,27,28)
InChIKeyPWQLQYHGSXLLRK-UHFFFAOYSA-N
XLogP5.58
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid (CID 91399575) is 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)COc1c(C(=O)O)sc(-c2cccc(OC(=O)N3CCCCC3)c2)c1Br.
What is the InChIKey of 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is PWQLQYHGSXLLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO7S/c1-23(2,3)32-16(26)13-30-18-17(24)19(33-20(18)21(27)28)14-8-7-9-15(12-14)31-22(29)25-10-5-4-6-11-25/h7-9,12H,4-6,10-11,13H2,1-3H3,(H,27,28).
What are the key properties of 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 540.43 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-(piperidine-1-carbonyloxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91399575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).