3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C24H22F2N2O6S — CID 19796544

IUPAC3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSc2ccc(F)cc2F)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22F2N2O6S/c1-4-34-24(30)22-18(12-35-19-9-8-15(25)11-17(19)26)27-13(2)20(23(29)33-3)21(22)14-6-5-7-16(10-14)28(31)32/h5-11,21,27H,4,12H2,1-3H3
InChIKeyYGEVRIHBXHLULE-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.62
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19796544) has the molecular formula C24H22F2N2O6S and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19796544
Molecular FormulaC24H22F2N2O6S
Molecular Weight504.51 g/mol
Exact Mass504.12
IUPAC Name3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSc2ccc(F)cc2F)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22F2N2O6S/c1-4-34-24(30)22-18(12-35-19-9-8-15(25)11-17(19)26)27-13(2)20(23(29)33-3)21(22)14-6-5-7-16(10-14)28(31)32/h5-11,21,27H,4,12H2,1-3H3
InChIKeyYGEVRIHBXHLULE-UHFFFAOYSA-N
XLogP4.62
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
diethyl 2-methyl-4-(3-nitrophenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831129
3-O-ethyl 5-O-methyl 2-(2-acetamidoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70041016
diethyl 2-(2,3-dihydroxypropylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831130
3-O-ethyl 5-O-methyl 2-(3-chloro-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980432
3-O-ethyl 5-O-methyl 2-[[amino(benzoyl)amino]methylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70053810
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11732422

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19796544) is 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSc2ccc(F)cc2F)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YGEVRIHBXHLULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O6S/c1-4-34-24(30)22-18(12-35-19-9-8-15(25)11-17(19)26)27-13(2)20(23(29)33-3)21(22)14-6-5-7-16(10-14)28(31)32/h5-11,21,27H,4,12H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 504.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19796544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).