4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid

C20H23BrN2O7S2 — CID 68836363

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1)C1CCNCC1
InChIInChI=1S/C20H23BrN2O7S2/c1-32(28,29)19(11-5-7-22-8-6-11)23-13-4-2-3-12(9-13)17-15(21)16(30-10-14(24)25)18(31-17)20(26)27/h2-4,9,11,19,22-23H,5-8,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyRYIUQNODVZKUNP-UHFFFAOYSA-N
MW547.45 g/mol
LogP3.12
Rot. Bonds9

About 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68836363) has the molecular formula C20H23BrN2O7S2 and a molecular weight of 547.45 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68836363
Molecular FormulaC20H23BrN2O7S2
Molecular Weight547.45 g/mol
Exact Mass546.01
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1)C1CCNCC1
InChIInChI=1S/C20H23BrN2O7S2/c1-32(28,29)19(11-5-7-22-8-6-11)23-13-4-2-3-12(9-13)17-15(21)16(30-10-14(24)25)18(31-17)20(26)27/h2-4,9,11,19,22-23H,5-8,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyRYIUQNODVZKUNP-UHFFFAOYSA-N
XLogP3.12
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68836363) is 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid is CS(=O)(=O)C(Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1)C1CCNCC1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is RYIUQNODVZKUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O7S2/c1-32(28,29)19(11-5-7-22-8-6-11)23-13-4-2-3-12(9-13)17-15(21)16(30-10-14(24)25)18(31-17)20(26)27/h2-4,9,11,19,22-23H,5-8,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 547.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[methylsulfonyl(piperidin-4-yl)methyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68836363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).