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

C28H29Cl2N3O7S — CID 70200858

IUPAC4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(S(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(CC(=O)N3CCN(C)CC3)N2)cc1
InChIInChI=1S/C28H29Cl2N3O7S/c1-32-10-12-33(13-11-32)22(34)14-20-24(27(35)36)26(23-18(29)4-3-5-19(23)30)25(28(37)38)21(31-20)15-41(39)17-8-6-16(40-2)7-9-17/h3-9,26,31H,10-15H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyKUEOXUQDPHRVGL-UHFFFAOYSA-N
MW622.53 g/mol
LogP3.34
Rot. Bonds9

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

4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70200858) has the molecular formula C28H29Cl2N3O7S and a molecular weight of 622.53 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70200858
Molecular FormulaC28H29Cl2N3O7S
Molecular Weight622.53 g/mol
Exact Mass621.11
IUPAC Name4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCOc1ccc(S(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(CC(=O)N3CCN(C)CC3)N2)cc1
InChIInChI=1S/C28H29Cl2N3O7S/c1-32-10-12-33(13-11-32)22(34)14-20-24(27(35)36)26(23-18(29)4-3-5-19(23)30)25(28(37)38)21(31-20)15-41(39)17-8-6-16(40-2)7-9-17/h3-9,26,31H,10-15H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyKUEOXUQDPHRVGL-UHFFFAOYSA-N
XLogP3.34
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-[(4-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-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70200858) is 4-(2,6-dichlorophenyl)-2-[(4-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-[(4-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-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is COc1ccc(S(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(CC(=O)N3CCN(C)CC3)N2)cc1.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is KUEOXUQDPHRVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O7S/c1-32-10-12-33(13-11-32)22(34)14-20-24(27(35)36)26(23-18(29)4-3-5-19(23)30)25(28(37)38)21(31-20)15-41(39)17-8-6-16(40-2)7-9-17/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-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(2,6-dichlorophenyl)-2-[(4-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-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70200858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).