4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid

C20H13BrF3NO7S2 — CID 23646676

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1Br
InChIInChI=1S/C20H13BrF3NO7S2/c21-15-16(32-9-14(26)27)18(19(28)29)33-17(15)10-1-5-12(6-2-10)25-34(30,31)13-7-3-11(4-8-13)20(22,23)24/h1-8,25H,9H2,(H,26,27)(H,28,29)
InChIKeyUUTGESRRJSEYNX-UHFFFAOYSA-N
MW580.36 g/mol
LogP5.16
Rot. Bonds8

About 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 23646676) has the molecular formula C20H13BrF3NO7S2 and a molecular weight of 580.36 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID23646676
Molecular FormulaC20H13BrF3NO7S2
Molecular Weight580.36 g/mol
Exact Mass578.93
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1Br
InChIInChI=1S/C20H13BrF3NO7S2/c21-15-16(32-9-14(26)27)18(19(28)29)33-17(15)10-1-5-12(6-2-10)25-34(30,31)13-7-3-11(4-8-13)20(22,23)24/h1-8,25H,9H2,(H,26,27)(H,28,29)
InChIKeyUUTGESRRJSEYNX-UHFFFAOYSA-N
XLogP5.16
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.36
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid (CID 23646676) is 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is UUTGESRRJSEYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3NO7S2/c21-15-16(32-9-14(26)27)18(19(28)29)33-17(15)10-1-5-12(6-2-10)25-34(30,31)13-7-3-11(4-8-13)20(22,23)24/h1-8,25H,9H2,(H,26,27)(H,28,29).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 580.36 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).