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

C22H19Cl2NO4S — CID 70200962

IUPAC2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(SCc1ccccc1)C1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=CN1
InChIInChI=1S/C22H19Cl2NO4S/c1-12(30-11-13-6-3-2-4-7-13)20-19(22(28)29)17(14(10-25-20)21(26)27)18-15(23)8-5-9-16(18)24/h2-10,12,17,25H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyITXWCEBAVSTRHN-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.31
Rot. Bonds7

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

2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70200962) has the molecular formula C22H19Cl2NO4S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70200962
Molecular FormulaC22H19Cl2NO4S
Molecular Weight464.37 g/mol
Exact Mass463.04
IUPAC Name2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(SCc1ccccc1)C1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=CN1
InChIInChI=1S/C22H19Cl2NO4S/c1-12(30-11-13-6-3-2-4-7-13)20-19(22(28)29)17(14(10-25-20)21(26)27)18-15(23)8-5-9-16(18)24/h2-10,12,17,25H,11H2,1H3,(H,26,27)(H,28,29)
InChIKeyITXWCEBAVSTRHN-UHFFFAOYSA-N
XLogP5.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

2-(2-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70200960
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
3-(1-benzylsulfanylethyl)aniline
CID 61263874
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
1-benzylsulfanylethyl butanoate
CID 102387800

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70200962) is 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(SCc1ccccc1)C1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=CN1.
What is the InChIKey of 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is ITXWCEBAVSTRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4S/c1-12(30-11-13-6-3-2-4-7-13)20-19(22(28)29)17(14(10-25-20)21(26)27)18-15(23)8-5-9-16(18)24/h2-10,12,17,25H,11H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-(1-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, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfanylethyl)-4-(2,6-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70200962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).