2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid

C21H16ClNO4S — CID 22504917

IUPAC2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
InChIInChI=1S/C21H16ClNO4S/c1-12-6-17(9-19-21(12)14(11-28-19)7-20(24)25)26-10-16-8-18(27-23-16)13-2-4-15(22)5-3-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,25)
InChIKeyGTZMHMRAOJUYKJ-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.72
Rot. Bonds6

About 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid

2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid (PubChem CID 22504917) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
PubChem CID22504917
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
InChIInChI=1S/C21H16ClNO4S/c1-12-6-17(9-19-21(12)14(11-28-19)7-20(24)25)26-10-16-8-18(27-23-16)13-2-4-15(22)5-3-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,25)
InChIKeyGTZMHMRAOJUYKJ-UHFFFAOYSA-N
XLogP5.72
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid (CID 22504917) is 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid is Cc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12.
What is the InChIKey of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
The InChIKey is GTZMHMRAOJUYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-12-6-17(9-19-21(12)14(11-28-19)7-20(24)25)26-10-16-8-18(27-23-16)13-2-4-15(22)5-3-13/h2-6,8-9,11H,7,10H2,1H3,(H,24,25).
What are the key properties of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid?
2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid has a molecular weight of 413.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 22504917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).