methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

C20H19N5O4S2 — CID 42277720

About methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42277720) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 42277720
• Molecular Formula: C20H19N5O4S2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.09
• IUPAC Name: methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)c1ccsc1
• InChI: InChI=1S/C20H19N5O4S2/c1-11-15(24-29-23-11)9-25(2)8-13-4-5-14-16(22-18(26)12-6-7-30-10-12)17(20(27)28-3)31-19(14)21-13/h4-7,10H,8-9H2,1-3H3,(H,22,26)
• InChIKey: SLMKAQNNWDAXNF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 42277720) is methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)c1ccsc1.

What is the InChIKey of methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is SLMKAQNNWDAXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-11-15(24-29-23-11)9-25(2)8-13-4-5-14-16(22-18(26)12-6-7-30-10-12)17(20(27)28-3)31-19(14)21-13/h4-7,10H,8-9H2,1-3H3,(H,22,26).

What are the key properties of methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?

methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 457.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-3-(thiophene-3-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42277720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).