ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C16H17N3O2S — CID 70504998

IUPACethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=CC1c1cccc2nsnc12
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)14-10(3)17-9(2)8-12(14)11-6-5-7-13-15(11)19-22-18-13/h5-8,12,17H,4H2,1-3H3
InChIKeyGUFQATOWCXXIFL-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.12
Rot. Bonds3

About ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70504998) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70504998
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=CC1c1cccc2nsnc12
InChIInChI=1S/C16H17N3O2S/c1-4-21-16(20)14-10(3)17-9(2)8-12(14)11-6-5-7-13-15(11)19-22-18-13/h5-8,12,17H,4H2,1-3H3
InChIKeyGUFQATOWCXXIFL-UHFFFAOYSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 70504998) is ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=CC1c1cccc2nsnc12.
What is the InChIKey of ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is GUFQATOWCXXIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-21-16(20)14-10(3)17-9(2)8-12(14)11-6-5-7-13-15(11)19-22-18-13/h5-8,12,17H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70504998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).