3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide

C24H24Cl2N3O2S+ — CID 135521050

About 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide

3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide (PubChem CID 135521050) has the molecular formula C24H24Cl2N3O2S+ and a molecular weight of 489.45 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
• PubChem CID: 135521050
• Molecular Formula: C24H24Cl2N3O2S+
• Molecular Weight: 489.45 g/mol
• Exact Mass: 488.10
• IUPAC Name: 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide
• SMILES: COc1ccc(CNC(=S)C(=C(O)c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C24H23Cl2N3O2S/c1-28(2)18-10-12-29(13-11-18)22(23(30)20-9-6-17(25)14-21(20)26)24(32)27-15-16-4-7-19(31-3)8-5-16/h4-14H,15H2,1-3H3,(H-,27,30,32)/p+1
• InChIKey: MCJAGALXWJOQJG-UHFFFAOYSA-O
• XLogP: 5.36
• TPSA: 48.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide?

The IUPAC name of 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide (CID 135521050) is 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide?

The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide is COc1ccc(CNC(=S)C(=C(O)c2ccc(Cl)cc2Cl)[n+]2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide?

The InChIKey is MCJAGALXWJOQJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23Cl2N3O2S/c1-28(2)18-10-12-29(13-11-18)22(23(30)20-9-6-17(25)14-21(20)26)24(32)27-15-16-4-7-19(31-3)8-5-16/h4-14H,15H2,1-3H3,(H-,27,30,32)/p+1.

What are the key properties of 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide?

3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide has a molecular weight of 489.45 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-hydroxy-N-[(4-methoxyphenyl)methyl]prop-2-enethioamide is sourced from PubChem (CID 135521050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).