methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C21H23N3O5S2 — CID 45175893

IUPACmethyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)CN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1
InChIInChI=1S/C21H23N3O5S2/c1-5-29-16(25)11-24(3)10-13-7-8-14-17(18(21(27)28-4)31-20(14)22-13)23-19(26)15-9-6-12(2)30-15/h6-9H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyUZODRDBRLSOSKV-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.70
Rot. Bonds8

About methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45175893) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45175893
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Namemethyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)CN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1
InChIInChI=1S/C21H23N3O5S2/c1-5-29-16(25)11-24(3)10-13-7-8-14-17(18(21(27)28-4)31-20(14)22-13)23-19(26)15-9-6-12(2)30-15/h6-9H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyUZODRDBRLSOSKV-UHFFFAOYSA-N
XLogP3.70
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)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-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45175893) is methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)CN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1.
What is the InChIKey of methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UZODRDBRLSOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-5-29-16(25)11-24(3)10-13-7-8-14-17(18(21(27)28-4)31-20(14)22-13)23-19(26)15-9-6-12(2)30-15/h6-9H,5,10-11H2,1-4H3,(H,23,26).
What are the key properties of methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45175893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).