1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid

C26H27NO2S — CID 11247083

IUPAC1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1ccccc1-c1ccc(SCc2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C26H27NO2S/c1-2-21-5-3-4-6-25(21)22-11-13-24(14-12-22)30-18-20-9-7-19(8-10-20)15-27-16-23(17-27)26(28)29/h3-14,23H,2,15-18H2,1H3,(H,28,29)
InChIKeyZXBXJNUELRIEGS-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.72
Rot. Bonds8

About 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11247083) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11247083
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC Name1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1ccccc1-c1ccc(SCc2ccc(CN3CC(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C26H27NO2S/c1-2-21-5-3-4-6-25(21)22-11-13-24(14-12-22)30-18-20-9-7-19(8-10-20)15-27-16-23(17-27)26(28)29/h3-14,23H,2,15-18H2,1H3,(H,28,29)
InChIKeyZXBXJNUELRIEGS-UHFFFAOYSA-N
XLogP5.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 11247083) is 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1ccccc1-c1ccc(SCc2ccc(CN3CC(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZXBXJNUELRIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-2-21-5-3-4-6-25(21)22-11-13-24(14-12-22)30-18-20-9-7-19(8-10-20)15-27-16-23(17-27)26(28)29/h3-14,23H,2,15-18H2,1H3,(H,28,29).
What are the key properties of 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 417.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(2-ethylphenyl)phenyl]sulfanylmethyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11247083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).