methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C23H25N3O5S — CID 45253265

IUPACmethyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)C3CCOC3)ccc2c1NC(=O)COc1ccccc1
InChIInChI=1S/C23H25N3O5S/c1-26(16-10-11-30-13-16)12-15-8-9-18-20(21(23(28)29-2)32-22(18)24-15)25-19(27)14-31-17-6-4-3-5-7-17/h3-9,16H,10-14H2,1-2H3,(H,25,27)
InChIKeyNDKDECZNVRNAOI-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.32
Rot. Bonds8

About methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45253265) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45253265
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namemethyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)C3CCOC3)ccc2c1NC(=O)COc1ccccc1
InChIInChI=1S/C23H25N3O5S/c1-26(16-10-11-30-13-16)12-15-8-9-18-20(21(23(28)29-2)32-22(18)24-15)25-19(27)14-31-17-6-4-3-5-7-17/h3-9,16H,10-14H2,1-2H3,(H,25,27)
InChIKeyNDKDECZNVRNAOI-UHFFFAOYSA-N
XLogP3.32
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-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 methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45253265) is methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)C3CCOC3)ccc2c1NC(=O)COc1ccccc1.
What is the InChIKey of methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NDKDECZNVRNAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-26(16-10-11-30-13-16)12-15-8-9-18-20(21(23(28)29-2)32-22(18)24-15)25-19(27)14-31-17-6-4-3-5-7-17/h3-9,16H,10-14H2,1-2H3,(H,25,27).
What are the key properties of methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methyl(oxolan-3-yl)amino]methyl]-3-[(2-phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45253265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).