dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C24H24ClN3O5S — CID 70062554

IUPACdimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CSCNC(=O)c2cccnc2)=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C24H24ClN3O5S/c1-14-19(23(30)32-2)20(15-6-4-8-17(25)10-15)21(24(31)33-3)18(28-14)12-34-13-27-22(29)16-7-5-9-26-11-16/h4-11,20,28H,12-13H2,1-3H3,(H,27,29)
InChIKeyATOMNSGRUZWFQV-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.42
Rot. Bonds8

About dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70062554) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70062554
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Namedimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CSCNC(=O)c2cccnc2)=C(C(=O)OC)C1c1cccc(Cl)c1
InChIInChI=1S/C24H24ClN3O5S/c1-14-19(23(30)32-2)20(15-6-4-8-17(25)10-15)21(24(31)33-3)18(28-14)12-34-13-27-22(29)16-7-5-9-26-11-16/h4-11,20,28H,12-13H2,1-3H3,(H,27,29)
InChIKeyATOMNSGRUZWFQV-UHFFFAOYSA-N
XLogP3.42
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
3-O-ethyl 5-O-methyl 2-[[amino(benzoyl)amino]methylsulfanylmethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70053810
3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857286
dimethyl 4-[3-(dimethylcarbamoyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174645212
N-[2-(3-chlorophenyl)-2-methoxypropyl]pyridine-3-carboxamide
CID 90599834
3-O-ethyl 5-O-methyl 2-(2-acetamidoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70041016
3-O-ethyl 5-O-methyl 2-(2-aminoethylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3080993
ethyl 4-(3-chlorophenyl)-5-cyano-2-(2-formamidoethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19823417
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 70062554) is dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CSCNC(=O)c2cccnc2)=C(C(=O)OC)C1c1cccc(Cl)c1.
What is the InChIKey of dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ATOMNSGRUZWFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-14-19(23(30)32-2)20(15-6-4-8-17(25)10-15)21(24(31)33-3)18(28-14)12-34-13-27-22(29)16-7-5-9-26-11-16/h4-11,20,28H,12-13H2,1-3H3,(H,27,29).
What are the key properties of dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 501.99 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70062554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).