dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C23H22Cl2N2O6S — CID 91368399

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)CC1=NC(CCc2nccs2)=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C1C(=O)OC
InChIInChI=1S/C23H22Cl2N2O6S/c1-31-17(28)11-15-20(23(30)33-3)21(18-12(24)5-4-6-13(18)25)19(22(29)32-2)14(27-15)7-8-16-26-9-10-34-16/h4-6,9-10,20-21H,7-8,11H2,1-3H3
InChIKeyDLVSYQVUEOJACT-UHFFFAOYSA-N
MW525.41 g/mol
LogP4.40
Rot. Bonds8

About dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91368399) has the molecular formula C23H22Cl2N2O6S and a molecular weight of 525.41 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91368399
Molecular FormulaC23H22Cl2N2O6S
Molecular Weight525.41 g/mol
Exact Mass524.06
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)CC1=NC(CCc2nccs2)=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C1C(=O)OC
InChIInChI=1S/C23H22Cl2N2O6S/c1-31-17(28)11-15-20(23(30)33-3)21(18-12(24)5-4-6-13(18)25)19(22(29)32-2)14(27-15)7-8-16-26-9-10-34-16/h4-6,9-10,20-21H,7-8,11H2,1-3H3
InChIKeyDLVSYQVUEOJACT-UHFFFAOYSA-N
XLogP4.40
TPSA104.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91368399) is dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)CC1=NC(CCc2nccs2)=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C1C(=O)OC.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DLVSYQVUEOJACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O6S/c1-31-17(28)11-15-20(23(30)33-3)21(18-12(24)5-4-6-13(18)25)19(22(29)32-2)14(27-15)7-8-16-26-9-10-34-16/h4-6,9-10,20-21H,7-8,11H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 525.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91368399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).