2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C16H17NO5S — CID 21422156

IUPAC2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2S(C)=O)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H17NO5S/c1-8-12(15(18)19)14(13(16(20)21)9(2)17-8)10-6-4-5-7-11(10)23(3)22/h4-7,14,17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyQIOXVZYEXHYIDB-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.83
Rot. Bonds4

About 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 21422156) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID21422156
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2S(C)=O)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H17NO5S/c1-8-12(15(18)19)14(13(16(20)21)9(2)17-8)10-6-4-5-7-11(10)23(3)22/h4-7,14,17H,1-3H3,(H,18,19)(H,20,21)
InChIKeyQIOXVZYEXHYIDB-UHFFFAOYSA-N
XLogP1.83
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 23038910
4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70339062
4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70457655
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67868116
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150921349
(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 134099817
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150053756

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 21422156) is 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2S(C)=O)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is QIOXVZYEXHYIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-8-12(15(18)19)14(13(16(20)21)9(2)17-8)10-6-4-5-7-11(10)23(3)22/h4-7,14,17H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 21422156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).