1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C26H22FNO2S — CID 24850304

IUPAC1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIInChI=1S/C26H22FNO2S/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
InChIKeyOQLNDRQADDEGLT-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.81
Rot. Bonds6

About 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 24850304) has the molecular formula C26H22FNO2S and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID24850304
Molecular FormulaC26H22FNO2S
Molecular Weight431.53 g/mol
Exact Mass431.14
IUPAC Name1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1
InChIInChI=1S/C26H22FNO2S/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
InChIKeyOQLNDRQADDEGLT-UHFFFAOYSA-N
XLogP5.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 67398798
1-[[4-(5-benzyl-1,3-benzothiazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 53318124
1-[[3-fluoro-4-[5-[(4-methylphenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 53322738
1-[[3-fluoro-4-[5-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 57398870
(6-benzyl-1-benzofuran-2-yl)boronic acid;1-[[4-(6-benzyl-1-benzofuran-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 67396479
1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 53324301
1-[[4-(5-benzyl-1-benzofuran-2-yl)-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 16737507
1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 24850363
1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol
CID 67397378
1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 16737344
1-[[4-(5-bromo-2-pyridinyl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 71023757
1-[[4-[(4-benzylbenzoyl)amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 67081474

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 24850304) is 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OQLNDRQADDEGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2S/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30).
What are the key properties of 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 24850304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).