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

C23H24N4O4S — CID 10718461

IUPACethyl 4-(3,4-dimethoxyphenyl)-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-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N4O4S/c1-6-31-23(28)21-16(10-27-12-24-11-25-27)26-22-19(13(2)14(3)32-22)20(21)15-7-8-17(29-4)18(9-15)30-5/h7-9,11-12H,6,10H2,1-5H3
InChIKeyMLCUCNBFJCOAJA-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.41
Rot. Bonds7

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

ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 10718461) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate
PubChem CID10718461
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-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-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N4O4S/c1-6-31-23(28)21-16(10-27-12-24-11-25-27)26-22-19(13(2)14(3)32-22)20(21)15-7-8-17(29-4)18(9-15)30-5/h7-9,11-12H,6,10H2,1-5H3
InChIKeyMLCUCNBFJCOAJA-UHFFFAOYSA-N
XLogP4.41
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate (CID 10718461) is ethyl 4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-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-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is MLCUCNBFJCOAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-6-31-23(28)21-16(10-27-12-24-11-25-27)26-22-19(13(2)14(3)32-22)20(21)15-7-8-17(29-4)18(9-15)30-5/h7-9,11-12H,6,10H2,1-5H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2,3-dimethyl-6-(1,2,4-triazol-1-ylmethyl)thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 10718461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).