methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

C25H25N3O3S2 — CID 45168467

IUPACmethyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)C(C)c3cccs3)ccc2c1NC(=O)c1ccccc1C
InChIInChI=1S/C25H25N3O3S2/c1-15-8-5-6-9-18(15)23(29)27-21-19-12-11-17(26-24(19)33-22(21)25(30)31-4)14-28(3)16(2)20-10-7-13-32-20/h5-13,16H,14H2,1-4H3,(H,27,29)
InChIKeyNCUCBTBMMDRSKK-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.90
Rot. Bonds7

About methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45168467) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45168467
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Namemethyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)C(C)c3cccs3)ccc2c1NC(=O)c1ccccc1C
InChIInChI=1S/C25H25N3O3S2/c1-15-8-5-6-9-18(15)23(29)27-21-19-12-11-17(26-24(19)33-22(21)25(30)31-4)14-28(3)16(2)20-10-7-13-32-20/h5-13,16H,14H2,1-4H3,(H,27,29)
InChIKeyNCUCBTBMMDRSKK-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 45168467) is methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)C(C)c3cccs3)ccc2c1NC(=O)c1ccccc1C.
What is the InChIKey of methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NCUCBTBMMDRSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-15-8-5-6-9-18(15)23(29)27-21-19-12-11-17(26-24(19)33-22(21)25(30)31-4)14-28(3)16(2)20-10-7-13-32-20/h5-13,16H,14H2,1-4H3,(H,27,29).
What are the key properties of methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylbenzoyl)amino]-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45168467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).