2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C22H19Cl2NO4S — CID 70200960

IUPAC2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CNC(CCSCc2ccccc2)=C(C(=O)O)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C22H19Cl2NO4S/c23-15-7-4-8-16(24)19(15)18-14(21(26)27)11-25-17(20(18)22(28)29)9-10-30-12-13-5-2-1-3-6-13/h1-8,11,18,25H,9-10,12H2,(H,26,27)(H,28,29)
InChIKeyFEOFSNQNJRAFSG-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.31
Rot. Bonds8

About 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70200960) has the molecular formula C22H19Cl2NO4S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70200960
Molecular FormulaC22H19Cl2NO4S
Molecular Weight464.37 g/mol
Exact Mass463.04
IUPAC Name2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESO=C(O)C1=CNC(CCSCc2ccccc2)=C(C(=O)O)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C22H19Cl2NO4S/c23-15-7-4-8-16(24)19(15)18-14(21(26)27)11-25-17(20(18)22(28)29)9-10-30-12-13-5-2-1-3-6-13/h1-8,11,18,25H,9-10,12H2,(H,26,27)(H,28,29)
InChIKeyFEOFSNQNJRAFSG-UHFFFAOYSA-N
XLogP5.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70200960) is 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is O=C(O)C1=CNC(CCSCc2ccccc2)=C(C(=O)O)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is FEOFSNQNJRAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S/c23-15-7-4-8-16(24)19(15)18-14(21(26)27)11-25-17(20(18)22(28)29)9-10-30-12-13-5-2-1-3-6-13/h1-8,11,18,25H,9-10,12H2,(H,26,27)(H,28,29).
What are the key properties of 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 464.37 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70200960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).