1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C23H23NO3S — CID 175440973

IUPAC1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(COc2ccc(CN3CC(C(=O)O)C3)s2)cccc1-c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-16-18(8-5-9-21(16)17-6-3-2-4-7-17)15-27-22-11-10-20(28-22)14-24-12-19(13-24)23(25)26/h2-11,19H,12-15H2,1H3,(H,25,26)
InChIKeyLEPYFMXNXMBUTH-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.82
Rot. Bonds7

About 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 175440973) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID175440973
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(COc2ccc(CN3CC(C(=O)O)C3)s2)cccc1-c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-16-18(8-5-9-21(16)17-6-3-2-4-7-17)15-27-22-11-10-20(28-22)14-24-12-19(13-24)23(25)26/h2-11,19H,12-15H2,1H3,(H,25,26)
InChIKeyLEPYFMXNXMBUTH-UHFFFAOYSA-N
XLogP4.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 175440973) is 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is Cc1c(COc2ccc(CN3CC(C(=O)O)C3)s2)cccc1-c1ccccc1.
What is the InChIKey of 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LEPYFMXNXMBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-16-18(8-5-9-21(16)17-6-3-2-4-7-17)15-27-22-11-10-20(28-22)14-24-12-19(13-24)23(25)26/h2-11,19H,12-15H2,1H3,(H,25,26).
What are the key properties of 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(2-methyl-3-phenylphenyl)methoxy]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 175440973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).