2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde

C23H18ClNOS — CID 3734049

IUPAC2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde
SMILESCc1cccn2c(C=O)c(-c3cc(Cl)ccc3SCc3ccccc3)cc12
InChIInChI=1S/C23H18ClNOS/c1-16-6-5-11-25-21(16)13-19(22(25)14-26)20-12-18(24)9-10-23(20)27-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyMZTBFBQYXYFHPM-UHFFFAOYSA-N
MW391.92 g/mol
LogP6.67
Rot. Bonds5

About 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde

2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde (PubChem CID 3734049) has the molecular formula C23H18ClNOS and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde
PubChem CID3734049
Molecular FormulaC23H18ClNOS
Molecular Weight391.92 g/mol
Exact Mass391.08
IUPAC Name2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde
SMILESCc1cccn2c(C=O)c(-c3cc(Cl)ccc3SCc3ccccc3)cc12
InChIInChI=1S/C23H18ClNOS/c1-16-6-5-11-25-21(16)13-19(22(25)14-26)20-12-18(24)9-10-23(20)27-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyMZTBFBQYXYFHPM-UHFFFAOYSA-N
XLogP6.67
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde?
The IUPAC name of 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde (CID 3734049) is 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde.
What is the SMILES notation for 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde?
The canonical SMILES for 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde is Cc1cccn2c(C=O)c(-c3cc(Cl)ccc3SCc3ccccc3)cc12.
What is the InChIKey of 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde?
The InChIKey is MZTBFBQYXYFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNOS/c1-16-6-5-11-25-21(16)13-19(22(25)14-26)20-12-18(24)9-10-23(20)27-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde?
2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde has a molecular weight of 391.92 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde is sourced from PubChem (CID 3734049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).