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

C20H14ClNO4S — CID 11188766

IUPAC2-[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)ccc12
InChIInChI=1S/C20H14ClNO4S/c21-14-3-1-12(2-4-14)18-8-15(22-26-18)10-25-16-5-6-17-13(7-20(23)24)11-27-19(17)9-16/h1-6,8-9,11H,7,10H2,(H,23,24)
InChIKeyISEMTHSDRXTHAL-UHFFFAOYSA-N
MW399.86 g/mol
LogP5.42
Rot. Bonds6

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

2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 11188766) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID11188766
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC Name2-[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)ccc12
InChIInChI=1S/C20H14ClNO4S/c21-14-3-1-12(2-4-14)18-8-15(22-26-18)10-25-16-5-6-17-13(7-20(23)24)11-27-19(17)9-16/h1-6,8-9,11H,7,10H2,(H,23,24)
InChIKeyISEMTHSDRXTHAL-UHFFFAOYSA-N
XLogP5.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 22504835
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CID 22504843
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CID 22504917
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CID 25132044
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CID 25165362
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CID 78321759
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CID 16869618
CID 16869618

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 11188766) is 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[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)ccc12.
What is the InChIKey of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ISEMTHSDRXTHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c21-14-3-1-12(2-4-14)18-8-15(22-26-18)10-25-16-5-6-17-13(7-20(23)24)11-27-19(17)9-16/h1-6,8-9,11H,7,10H2,(H,23,24).
What are the key properties of 2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 399.86 g/mol, XLogP of 5.42, 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]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 11188766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).