dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C18H19FN4O6S — CID 70367394

IUPACdimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C(\N)SCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(CF)N1
InChIInChI=1S/C18H19FN4O6S/c1-28-16(24)14-11(7-19)22-12(8-30-18(20)21)15(17(25)29-2)13(14)9-4-3-5-10(6-9)23(26)27/h3-6,13,22H,7-8H2,1-2H3,(H3,20,21)
InChIKeyQEWHYUCCUVOXDI-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.73
Rot. Bonds7

About dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70367394) has the molecular formula C18H19FN4O6S and a molecular weight of 438.44 g/mol. Its IUPAC name is dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70367394
Molecular FormulaC18H19FN4O6S
Molecular Weight438.44 g/mol
Exact Mass438.10
IUPAC Namedimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C(\N)SCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(CF)N1
InChIInChI=1S/C18H19FN4O6S/c1-28-16(24)14-11(7-19)22-12(8-30-18(20)21)15(17(25)29-2)13(14)9-4-3-5-10(6-9)23(26)27/h3-6,13,22H,7-8H2,1-2H3,(H3,20,21)
InChIKeyQEWHYUCCUVOXDI-UHFFFAOYSA-N
XLogP1.73
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
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
3-O-ethyl 5-O-methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796544
3-O-ethyl 5-O-methyl 2-(2-acetamidoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70041016
methyl 2,6-dimethyl-5-[2-(methylsulfamoyl)acetyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70045214
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70367394) is dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C(\N)SCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(CF)N1.
What is the InChIKey of dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QEWHYUCCUVOXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O6S/c1-28-16(24)14-11(7-19)22-12(8-30-18(20)21)15(17(25)29-2)13(14)9-4-3-5-10(6-9)23(26)27/h3-6,13,22H,7-8H2,1-2H3,(H3,20,21).
What are the key properties of dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 438.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(carbamimidoylsulfanylmethyl)-6-(fluoromethyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70367394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).