ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C24H19Cl2F3N2O3S — CID 15050350

IUPACethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)c2ccc(Cl)c(Cl)c2)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N2O3S/c1-3-34-23(32)22-20(12-35(33)14-8-9-18(25)19(26)10-14)31-13(2)16(11-30)21(22)15-6-4-5-7-17(15)24(27,28)29/h4-10,21,31H,3,12H2,1-2H3
InChIKeyCTGBCMOTCLNCIQ-UHFFFAOYSA-N
MW543.39 g/mol
LogP6.12
Rot. Bonds6

About ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050350) has the molecular formula C24H19Cl2F3N2O3S and a molecular weight of 543.39 g/mol. Its IUPAC name is ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID15050350
Molecular FormulaC24H19Cl2F3N2O3S
Molecular Weight543.39 g/mol
Exact Mass542.04
IUPAC Nameethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)c2ccc(Cl)c(Cl)c2)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N2O3S/c1-3-34-23(32)22-20(12-35(33)14-8-9-18(25)19(26)10-14)31-13(2)16(11-30)21(22)15-6-4-5-7-17(15)24(27,28)29/h4-10,21,31H,3,12H2,1-2H3
InChIKeyCTGBCMOTCLNCIQ-UHFFFAOYSA-N
XLogP6.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.39
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70351588
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70351601
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050291
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
4-(2-chlorophenyl)-5-cyano-3-ethoxycarbonyl-6-methyl-1,4-dihydropyridine-2-carboxylic acid
CID 101086275
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 15050350) is ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CS(=O)c2ccc(Cl)c(Cl)c2)NC(C)=C(C#N)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is CTGBCMOTCLNCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O3S/c1-3-34-23(32)22-20(12-35(33)14-8-9-18(25)19(26)10-14)31-13(2)16(11-30)21(22)15-6-4-5-7-17(15)24(27,28)29/h4-10,21,31H,3,12H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 543.39 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).