propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate

C19H20F2N2O3S — CID 4082633

IUPACpropan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCSC1=C(C#N)C(c2ccccc2OC(F)F)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C19H20F2N2O3S/c1-10(2)25-18(24)15-11(3)23-17(27-4)13(9-22)16(15)12-7-5-6-8-14(12)26-19(20)21/h5-8,10,16,19,23H,1-4H3
InChIKeyRNXHGBAKAAMBKF-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.30
Rot. Bonds6

About propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate

propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4082633) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID4082633
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Namepropan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCSC1=C(C#N)C(c2ccccc2OC(F)F)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C19H20F2N2O3S/c1-10(2)25-18(24)15-11(3)23-17(27-4)13(9-22)16(15)12-7-5-6-8-14(12)26-19(20)21/h5-8,10,16,19,23H,1-4H3
InChIKeyRNXHGBAKAAMBKF-UHFFFAOYSA-N
XLogP4.30
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propoxyethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 71816372
ethyl 5-cyano-2-methyl-6-methylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 4228358
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
propan-2-yl (4R)-5-cyano-4-(2,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 31140096
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate
CID 15170338
bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67838378
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate (CID 4082633) is propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate is CSC1=C(C#N)C(c2ccccc2OC(F)F)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is RNXHGBAKAAMBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-10(2)25-18(24)15-11(3)23-17(27-4)13(9-22)16(15)12-7-5-6-8-14(12)26-19(20)21/h5-8,10,16,19,23H,1-4H3.
What are the key properties of propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-4-[2-(difluoromethoxy)phenyl]-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4082633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).