dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H18F2N2O5S — CID 1102785

IUPACdimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(N=C=S)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O5S/c1-9-14(17(24)26-3)16(15(10(2)23-9)18(25)27-4)12-7-11(22-8-29)5-6-13(12)28-19(20)21/h5-7,16,19,23H,1-4H3
InChIKeyDCUAKIOEASVOCK-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.60
Rot. Bonds6

About dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1102785) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1102785
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Namedimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(N=C=S)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O5S/c1-9-14(17(24)26-3)16(15(10(2)23-9)18(25)27-4)12-7-11(22-8-29)5-6-13(12)28-19(20)21/h5-7,16,19,23H,1-4H3
InChIKeyDCUAKIOEASVOCK-UHFFFAOYSA-N
XLogP3.60
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
dimethyl 4-[2-(difluoromethoxy)-5-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4606743
methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810970
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
CID 18948972
dimethyl 4-(2,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982608
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 71454743

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1102785) is dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(N=C=S)ccc1OC(F)F.
What is the InChIKey of dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DCUAKIOEASVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c1-9-14(17(24)26-3)16(15(10(2)23-9)18(25)27-4)12-7-11(22-8-29)5-6-13(12)28-19(20)21/h5-7,16,19,23H,1-4H3.
What are the key properties of dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-(difluoromethoxy)-5-isothiocyanatophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1102785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).