methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C25H22ClN3O3S — CID 26342293

IUPACmethyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H22ClN3O3S/c1-29(14-16-8-4-3-5-9-16)15-17-12-13-19-21(22(25(31)32-2)33-24(19)27-17)28-23(30)18-10-6-7-11-20(18)26/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyYBAPVIMDUHWYHH-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.62
Rot. Bonds7

About methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 26342293) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID26342293
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Namemethyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H22ClN3O3S/c1-29(14-16-8-4-3-5-9-16)15-17-12-13-19-21(22(25(31)32-2)33-24(19)27-17)28-23(30)18-10-6-7-11-20(18)26/h3-13H,14-15H2,1-2H3,(H,28,30)
InChIKeyYBAPVIMDUHWYHH-UHFFFAOYSA-N
XLogP5.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 26342293) is methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)Cc3ccccc3)ccc2c1NC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is YBAPVIMDUHWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-29(14-16-8-4-3-5-9-16)15-17-12-13-19-21(22(25(31)32-2)33-24(19)27-17)28-23(30)18-10-6-7-11-20(18)26/h3-13H,14-15H2,1-2H3,(H,28,30).
What are the key properties of methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 479.99 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[benzyl(methyl)amino]methyl]-3-[(2-chlorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26342293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).