5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C22H23Cl2N3O5S — CID 57071468

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57071468) has the molecular formula C22H23Cl2N3O5S and a molecular weight of 512.42 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 57071468
• Molecular Formula: C22H23Cl2N3O5S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.07
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCc2nnc(C)s2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H23Cl2N3O5S/c1-5-32-22(29)19-15(9-31-10-16-27-26-12(3)33-16)25-11(2)17(21(28)30-4)18(19)13-7-6-8-14(23)20(13)24/h6-8,17-18H,5,9-10H2,1-4H3
• InChIKey: UWFODZBGDYFECH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 99.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 57071468) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCc2nnc(C)s2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UWFODZBGDYFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O5S/c1-5-32-22(29)19-15(9-31-10-16-27-26-12(3)33-16)25-11(2)17(21(28)30-4)18(19)13-7-6-8-14(23)20(13)24/h6-8,17-18H,5,9-10H2,1-4H3.

What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 512.42 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57071468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).