methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate

C24H22N4O3S2 — CID 74800361

IUPACmethyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3cscn3)ccc2c1NC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H22N4O3S2/c1-28(13-18-14-32-15-25-18)12-17-9-10-19-21(22(24(30)31-2)33-23(19)26-17)27-20(29)11-8-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,29)
InChIKeyWLKSUOIGXAGVBY-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.82
Rot. Bonds8

About methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 74800361) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID74800361
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Namemethyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3cscn3)ccc2c1NC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H22N4O3S2/c1-28(13-18-14-32-15-25-18)12-17-9-10-19-21(22(24(30)31-2)33-23(19)26-17)27-20(29)11-8-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,29)
InChIKeyWLKSUOIGXAGVBY-UHFFFAOYSA-N
XLogP4.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 74800361) is methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)Cc3cscn3)ccc2c1NC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is WLKSUOIGXAGVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-28(13-18-14-32-15-25-18)12-17-9-10-19-21(22(24(30)31-2)33-23(19)26-17)27-20(29)11-8-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,29).
What are the key properties of methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-3-(3-phenylprop-2-enoylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 74800361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).