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

C20H13Cl2NO4S — CID 22504797

IUPAC2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12
InChIInChI=1S/C20H13Cl2NO4S/c21-13-3-1-11(2-4-13)17-6-14(23-27-17)9-26-15-7-16(22)20-12(5-19(24)25)10-28-18(20)8-15/h1-4,6-8,10H,5,9H2,(H,24,25)
InChIKeyYKBNKZOCKAZLRU-UHFFFAOYSA-N
MW434.30 g/mol
LogP6.07
Rot. Bonds6

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

2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 22504797) has the molecular formula C20H13Cl2NO4S and a molecular weight of 434.30 g/mol. Its IUPAC name is 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID22504797
Molecular FormulaC20H13Cl2NO4S
Molecular Weight434.30 g/mol
Exact Mass432.99
IUPAC Name2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12
InChIInChI=1S/C20H13Cl2NO4S/c21-13-3-1-11(2-4-13)17-6-14(23-27-17)9-26-15-7-16(22)20-12(5-19(24)25)10-28-18(20)8-15/h1-4,6-8,10H,5,9H2,(H,24,25)
InChIKeyYKBNKZOCKAZLRU-UHFFFAOYSA-N
XLogP6.07
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.30
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 22504797) is 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12.
What is the InChIKey of 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is YKBNKZOCKAZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO4S/c21-13-3-1-11(2-4-13)17-6-14(23-27-17)9-26-15-7-16(22)20-12(5-19(24)25)10-28-18(20)8-15/h1-4,6-8,10H,5,9H2,(H,24,25).
What are the key properties of 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 434.30 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 22504797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).