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

C41H34FNO2S2 — CID 67398798

IUPAC5-benzyl-1-benzothiophene;1-[[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.c1ccc(Cc2ccc3sccc3c2)cc1
InChIInChI=1S/C26H22FNO2S.C15H12S/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;1-2-4-12(5-3-1)10-13-6-7-15-14(11-13)8-9-16-15/h1-9,11-13,21H,10,14-16H2,(H,29,30);1-9,11H,10H2
InChIKeyBWBDYJPBEBUWEM-UHFFFAOYSA-N
MW655.86 g/mol
LogP10.31
Rot. Bonds8

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

5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67398798) has the molecular formula C41H34FNO2S2 and a molecular weight of 655.86 g/mol. Its IUPAC name is 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID67398798
Molecular FormulaC41H34FNO2S2
Molecular Weight655.86 g/mol
Exact Mass655.20
IUPAC Name5-benzyl-1-benzothiophene;1-[[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.c1ccc(Cc2ccc3sccc3c2)cc1
InChIInChI=1S/C26H22FNO2S.C15H12S/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;1-2-4-12(5-3-1)10-13-6-7-15-14(11-13)8-9-16-15/h1-9,11-13,21H,10,14-16H2,(H,29,30);1-9,11H,10H2
InChIKeyBWBDYJPBEBUWEM-UHFFFAOYSA-N
XLogP10.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 67398798) is 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 5-benzyl-1-benzothiophene;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.c1ccc(Cc2ccc3sccc3c2)cc1.
What is the InChIKey of 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BWBDYJPBEBUWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2S.C15H12S/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;1-2-4-12(5-3-1)10-13-6-7-15-14(11-13)8-9-16-15/h1-9,11-13,21H,10,14-16H2,(H,29,30);1-9,11H,10H2.
What are the key properties of 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 655.86 g/mol, XLogP of 10.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-benzothiophene;1-[[4-(5-benzyl-1-benzothiophen-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67398798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).