ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate

C22H20N4O4S — CID 18924847

IUPACethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(Cn2cncn2)nc2sc(C)c(C)c2c1-c1ccc2c(c1)OOC2
InChIInChI=1S/C22H20N4O4S/c1-4-28-22(27)20-16(8-26-11-23-10-24-26)25-21-18(12(2)13(3)31-21)19(20)14-5-6-15-9-29-30-17(15)7-14/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyBVRMBCFWUYJAJD-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.22
Rot. Bonds5

About ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate

ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 18924847) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate
PubChem CID18924847
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Nameethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(Cn2cncn2)nc2sc(C)c(C)c2c1-c1ccc2c(c1)OOC2
InChIInChI=1S/C22H20N4O4S/c1-4-28-22(27)20-16(8-26-11-23-10-24-26)25-21-18(12(2)13(3)31-21)19(20)14-5-6-15-9-29-30-17(15)7-14/h5-7,10-11H,4,8-9H2,1-3H3
InChIKeyBVRMBCFWUYJAJD-UHFFFAOYSA-N
XLogP4.22
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-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-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate (CID 18924847) is ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(Cn2cncn2)nc2sc(C)c(C)c2c1-c1ccc2c(c1)OOC2.
What is the InChIKey of ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is BVRMBCFWUYJAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-4-28-22(27)20-16(8-26-11-23-10-24-26)25-21-18(12(2)13(3)31-21)19(20)14-5-6-15-9-29-30-17(15)7-14/h5-7,10-11H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3H-1,2-benzodioxol-6-yl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 18924847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).