1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid

C23H19NO2S — CID 134130169

IUPAC1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)C1
InChIInChI=1S/C23H19NO2S/c25-23(26)20-12-24(13-20)14-21-11-19-10-18(7-8-22(19)27-21)17-6-5-15-3-1-2-4-16(15)9-17/h1-11,20H,12-14H2,(H,25,26)
InChIKeyPQTJBCHIJUZFPZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.24
Rot. Bonds4

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

1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid (PubChem CID 134130169) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid
PubChem CID134130169
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)C1
InChIInChI=1S/C23H19NO2S/c25-23(26)20-12-24(13-20)14-21-11-19-10-18(7-8-22(19)27-21)17-6-5-15-3-1-2-4-16(15)9-17/h1-11,20H,12-14H2,(H,25,26)
InChIKeyPQTJBCHIJUZFPZ-UHFFFAOYSA-N
XLogP5.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid (CID 134130169) is 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)C1.
What is the InChIKey of 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid?
The InChIKey is PQTJBCHIJUZFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S/c25-23(26)20-12-24(13-20)14-21-11-19-10-18(7-8-22(19)27-21)17-6-5-15-3-1-2-4-16(15)9-17/h1-11,20H,12-14H2,(H,25,26).
What are the key properties of 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid?
1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid has a molecular weight of 373.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 134130169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).