methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide

C20H24Cl2IN3O3S — CID 173403423

About methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide

methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide (PubChem CID 173403423) has the molecular formula C20H24Cl2IN3O3S and a molecular weight of 584.31 g/mol. Its IUPAC name is methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide
• PubChem CID: 173403423
• Molecular Formula: C20H24Cl2IN3O3S
• Molecular Weight: 584.31 g/mol
• Exact Mass: 583.00
• IUPAC Name: methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)CC/N=C(/N)SC)C1c1cccc(Cl)c1Cl.I
• InChI: InChI=1S/C20H23Cl2N3O3S.HI/c1-10-15(14(26)8-9-24-20(23)29-4)17(12-6-5-7-13(21)18(12)22)16(11(2)25-10)19(27)28-3;/h5-7,17,25H,8-9H2,1-4H3,(H2,23,24);1H
• InChIKey: QZHCILWBMLLCTM-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 93.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.31
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide?

The IUPAC name of methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide (CID 173403423) is methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide.

What is the SMILES notation for methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide?

The canonical SMILES for methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide is COC(=O)C1=C(C)NC(C)=C(C(=O)CC/N=C(/N)SC)C1c1cccc(Cl)c1Cl.I.

What is the InChIKey of methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide?

The InChIKey is QZHCILWBMLLCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S.HI/c1-10-15(14(26)8-9-24-20(23)29-4)17(12-6-5-7-13(21)18(12)22)16(11(2)25-10)19(27)28-3;/h5-7,17,25H,8-9H2,1-4H3,(H2,23,24);1H.

What are the key properties of methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide?

methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide has a molecular weight of 584.31 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide is sourced from PubChem (CID 173403423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).