5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C19H21Cl2N3O4S — CID 57039817

IUPAC5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C(\N)SCC1=C(C(=O)OCC)C(c2cccc(Cl)c2Cl)C(C(=O)OC)C(C)=N1
InChIInChI=1S/C19H21Cl2N3O4S/c1-4-28-18(26)15-12(8-29-19(22)23)24-9(2)13(17(25)27-3)14(15)10-6-5-7-11(20)16(10)21/h5-7,13-14H,4,8H2,1-3H3,(H3,22,23)
InChIKeyHICGKMYUXUGGAU-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.78
Rot. Bonds6

About 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57039817) has the molecular formula C19H21Cl2N3O4S and a molecular weight of 458.37 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57039817
Molecular FormulaC19H21Cl2N3O4S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC Name5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C(\N)SCC1=C(C(=O)OCC)C(c2cccc(Cl)c2Cl)C(C(=O)OC)C(C)=N1
InChIInChI=1S/C19H21Cl2N3O4S/c1-4-28-18(26)15-12(8-29-19(22)23)24-9(2)13(17(25)27-3)14(15)10-6-5-7-11(20)16(10)21/h5-7,13-14H,4,8H2,1-3H3,(H3,22,23)
InChIKeyHICGKMYUXUGGAU-UHFFFAOYSA-N
XLogP3.78
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57121536
5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492910
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57071468
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54491771
5-O-ethyl 3-O-methyl 2-methyl-6-[(N'-methylcarbamimidoyl)sulfanylmethyl]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57098445
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54547757
ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
CID 91325089
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54269058
5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54370819

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 57039817) is 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C(\N)SCC1=C(C(=O)OCC)C(c2cccc(Cl)c2Cl)C(C(=O)OC)C(C)=N1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HICGKMYUXUGGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S/c1-4-28-18(26)15-12(8-29-19(22)23)24-9(2)13(17(25)27-3)14(15)10-6-5-7-11(20)16(10)21/h5-7,13-14H,4,8H2,1-3H3,(H3,22,23).
What are the key properties of 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 458.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57039817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).