2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

C27H27NO4S — CID 22610195

IUPAC2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21
InChIInChI=1S/C27H27NO4S/c1-3-20(27(29)30)22-10-8-17-14-19(9-11-21(17)22)31-13-12-23-16(2)32-26(28-23)25-15-18-6-4-5-7-24(18)33-25/h4-7,9,11,14-15,20,22H,3,8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyOUFVUVNMAQYSQI-UHFFFAOYSA-N
MW461.58 g/mol
LogP6.63
Rot. Bonds8

About 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid

2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (PubChem CID 22610195) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
PubChem CID22610195
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21
InChIInChI=1S/C27H27NO4S/c1-3-20(27(29)30)22-10-8-17-14-19(9-11-21(17)22)31-13-12-23-16(2)32-26(28-23)25-15-18-6-4-5-7-24(18)33-25/h4-7,9,11,14-15,20,22H,3,8,10,12-13H2,1-2H3,(H,29,30)
InChIKeyOUFVUVNMAQYSQI-UHFFFAOYSA-N
XLogP6.63
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 10224123
(2R)-2-[(1R)-5-[2-(2-cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 70825171
N,N-dimethyl-2-[(1S)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 142856032
2-[2-methyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10091852
3-[2-[4-[[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethoxy]propanoic acid
CID 68882639
2-[(1S)-5-[3-[(5-bromopyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 67018678
ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 86598051
2-[(1S)-5-[3-[(2-chloro-5-methylpyrimidin-4-yl)-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 86761108
2-hexyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505186
(3S)-3-ethyl-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 21134026
[(1S)-5-[2-[2-(3-ethenylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
CID 91089905
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The IUPAC name of 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid (CID 22610195) is 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The canonical SMILES for 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21.
What is the InChIKey of 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
The InChIKey is OUFVUVNMAQYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-3-20(27(29)30)22-10-8-17-14-19(9-11-21(17)22)31-13-12-23-16(2)32-26(28-23)25-15-18-6-4-5-7-24(18)33-25/h4-7,9,11,14-15,20,22H,3,8,10,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid?
2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid has a molecular weight of 461.58 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(1-benzothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 22610195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).