methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

C21H23N3O3S2 — CID 45184195

IUPACmethyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCCC3C)ccc2c1NC(=O)c1cccs1
InChIInChI=1S/C21H23N3O3S2/c1-13-6-3-4-10-24(13)12-14-8-9-15-17(23-19(25)16-7-5-11-28-16)18(21(26)27-2)29-20(15)22-14/h5,7-9,11,13H,3-4,6,10,12H2,1-2H3,(H,23,25)
InChIKeyOLCJOHUSVOEOQC-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.77
Rot. Bonds5

About methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45184195) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45184195
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCCC3C)ccc2c1NC(=O)c1cccs1
InChIInChI=1S/C21H23N3O3S2/c1-13-6-3-4-10-24(13)12-14-8-9-15-17(23-19(25)16-7-5-11-28-16)18(21(26)27-2)29-20(15)22-14/h5,7-9,11,13H,3-4,6,10,12H2,1-2H3,(H,23,25)
InChIKeyOLCJOHUSVOEOQC-UHFFFAOYSA-N
XLogP4.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 45184195) is methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCCC3C)ccc2c1NC(=O)c1cccs1.
What is the InChIKey of methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is OLCJOHUSVOEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-13-6-3-4-10-24(13)12-14-8-9-15-17(23-19(25)16-7-5-11-28-16)18(21(26)27-2)29-20(15)22-14/h5,7-9,11,13H,3-4,6,10,12H2,1-2H3,(H,23,25).
What are the key properties of methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpiperidin-1-yl)methyl]-3-(thiophene-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45184195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).