2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid

C19H15BrO4S2 — CID 71231112

IUPAC2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid
SMILESCOC(=O)Cc1ccsc1-c1ccc(-c2sc(Br)cc2CC(=O)O)cc1
InChIInChI=1S/C19H15BrO4S2/c1-24-17(23)10-13-6-7-25-18(13)11-2-4-12(5-3-11)19-14(9-16(21)22)8-15(20)26-19/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyGCGHMZIWVQIXRN-UHFFFAOYSA-N
MW451.36 g/mol
LogP5.25
Rot. Bonds6

About 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid

2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid (PubChem CID 71231112) has the molecular formula C19H15BrO4S2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid
PubChem CID71231112
Molecular FormulaC19H15BrO4S2
Molecular Weight451.36 g/mol
Exact Mass449.96
IUPAC Name2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid
SMILESCOC(=O)Cc1ccsc1-c1ccc(-c2sc(Br)cc2CC(=O)O)cc1
InChIInChI=1S/C19H15BrO4S2/c1-24-17(23)10-13-6-7-25-18(13)11-2-4-12(5-3-11)19-14(9-16(21)22)8-15(20)26-19/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyGCGHMZIWVQIXRN-UHFFFAOYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid (CID 71231112) is 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid is COC(=O)Cc1ccsc1-c1ccc(-c2sc(Br)cc2CC(=O)O)cc1.
What is the InChIKey of 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid?
The InChIKey is GCGHMZIWVQIXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO4S2/c1-24-17(23)10-13-6-7-25-18(13)11-2-4-12(5-3-11)19-14(9-16(21)22)8-15(20)26-19/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid?
2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid has a molecular weight of 451.36 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[4-[3-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenyl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 71231112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).