N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C23H16N4O3S — CID 1257591

About N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1257591) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
• PubChem CID: 1257591
• Molecular Formula: C23H16N4O3S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.09
• IUPAC Name: N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C23H16N4O3S/c1-13-11-15(22-26-20-18(30-22)7-4-10-24-20)8-9-16(13)25-23(31)27-21(28)19-12-14-5-2-3-6-17(14)29-19/h2-12H,1H3,(H2,25,27,28,31)
• InChIKey: WXDOOPNHOTUMIL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1257591) is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cc2ccccc2o1.

What is the InChIKey of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The InChIKey is WXDOOPNHOTUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c1-13-11-15(22-26-20-18(30-22)7-4-10-24-20)8-9-16(13)25-23(31)27-21(28)19-12-14-5-2-3-6-17(14)29-19/h2-12H,1H3,(H2,25,27,28,31).

What are the key properties of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1257591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).