4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C28H29Cl2N3O7S — CID 70204220

About 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70204220) has the molecular formula C28H29Cl2N3O7S and a molecular weight of 622.53 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70204220
• Molecular Formula: C28H29Cl2N3O7S
• Molecular Weight: 622.53 g/mol
• Exact Mass: 621.11
• IUPAC Name: 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: COc1ccccc1S(=O)CC1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=C(CC(=O)N2CCN(C)CC2)N1
• InChI: InChI=1S/C28H29Cl2N3O7S/c1-32-10-12-33(13-11-32)22(34)14-18-24(27(35)36)26(23-16(29)6-5-7-17(23)30)25(28(37)38)19(31-18)15-41(39)21-9-4-3-8-20(21)40-2/h3-9,26,31H,10-15H2,1-2H3,(H,35,36)(H,37,38)
• InChIKey: KHOLBKBGCVKWIQ-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70204220) is 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is COc1ccccc1S(=O)CC1=C(C(=O)O)C(c2c(Cl)cccc2Cl)C(C(=O)O)=C(CC(=O)N2CCN(C)CC2)N1.

What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is KHOLBKBGCVKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O7S/c1-32-10-12-33(13-11-32)22(34)14-18-24(27(35)36)26(23-16(29)6-5-7-17(23)30)25(28(37)38)19(31-18)15-41(39)21-9-4-3-8-20(21)40-2/h3-9,26,31H,10-15H2,1-2H3,(H,35,36)(H,37,38).

What are the key properties of 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 622.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70204220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).