2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid

C23H19NO2S — CID 5137165

IUPAC2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid
SMILESCc1ccc(SCc2ccccc2)c(-c2cn3ccccc3c2C(=O)O)c1
InChIInChI=1S/C23H19NO2S/c1-16-10-11-21(27-15-17-7-3-2-4-8-17)18(13-16)19-14-24-12-6-5-9-20(24)22(19)23(25)26/h2-14H,15H2,1H3,(H,25,26)
InChIKeyYJLDLKZBYDIMSW-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.91
Rot. Bonds5

About 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid

2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid (PubChem CID 5137165) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid
PubChem CID5137165
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid
SMILESCc1ccc(SCc2ccccc2)c(-c2cn3ccccc3c2C(=O)O)c1
InChIInChI=1S/C23H19NO2S/c1-16-10-11-21(27-15-17-7-3-2-4-8-17)18(13-16)19-14-24-12-6-5-9-20(24)22(19)23(25)26/h2-14H,15H2,1H3,(H,25,26)
InChIKeyYJLDLKZBYDIMSW-UHFFFAOYSA-N
XLogP5.91
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid?
The IUPAC name of 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid (CID 5137165) is 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid.
What is the SMILES notation for 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid?
The canonical SMILES for 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid is Cc1ccc(SCc2ccccc2)c(-c2cn3ccccc3c2C(=O)O)c1.
What is the InChIKey of 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid?
The InChIKey is YJLDLKZBYDIMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-16-10-11-21(27-15-17-7-3-2-4-8-17)18(13-16)19-14-24-12-6-5-9-20(24)22(19)23(25)26/h2-14H,15H2,1H3,(H,25,26).
What are the key properties of 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid?
2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid has a molecular weight of 373.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid is sourced from PubChem (CID 5137165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).