benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate

C22H16O3S — CID 146428102

IUPACbenzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate
SMILESO=C(OCc1ccccc1)c1c(-c2ccccc2)sc2ccc(O)cc12
InChIInChI=1S/C22H16O3S/c23-17-11-12-19-18(13-17)20(21(26-19)16-9-5-2-6-10-16)22(24)25-14-15-7-3-1-4-8-15/h1-13,23H,14H2
InChIKeyFKEZRXFRLDKQJW-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.63
Rot. Bonds4

About benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate

benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate (PubChem CID 146428102) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate
PubChem CID146428102
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Namebenzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate
SMILESO=C(OCc1ccccc1)c1c(-c2ccccc2)sc2ccc(O)cc12
InChIInChI=1S/C22H16O3S/c23-17-11-12-19-18(13-17)20(21(26-19)16-9-5-2-6-10-16)22(24)25-14-15-7-3-1-4-8-15/h1-13,23H,14H2
InChIKeyFKEZRXFRLDKQJW-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl benzoate
CID 2345
ethyl 5-hydroxy-1-methyl-2-phenylindole-3-carboxylate
CID 1257583
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
5-hydroxy-2-iodo-1-benzothiophene-3-carboxylic acid
CID 130913412
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
CID 155239693
benzyl (3-hydroxy-1-benzothiophen-2-yl) carbonate
CID 70364880

Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate?
The IUPAC name of benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate (CID 146428102) is benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate is O=C(OCc1ccccc1)c1c(-c2ccccc2)sc2ccc(O)cc12.
What is the InChIKey of benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate?
The InChIKey is FKEZRXFRLDKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c23-17-11-12-19-18(13-17)20(21(26-19)16-9-5-2-6-10-16)22(24)25-14-15-7-3-1-4-8-15/h1-13,23H,14H2.
What are the key properties of benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate?
benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxy-2-phenyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 146428102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).