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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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).