N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C23H22N2O3S2 — CID 3861361

About N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 3861361) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• PubChem CID: 3861361
• Molecular Formula: C23H22N2O3S2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.11
• IUPAC Name: N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• SMILES: CCCC#CCCSc1nc2ccc(NC(=O)c3coc4c3C(=O)CCC4)cc2s1
• InChI: InChI=1S/C23H22N2O3S2/c1-2-3-4-5-6-12-29-23-25-17-11-10-15(13-20(17)30-23)24-22(27)16-14-28-19-9-7-8-18(26)21(16)19/h10-11,13-14H,2-3,6-9,12H2,1H3,(H,24,27)
• InChIKey: MDPUIYINPZQIFJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

The IUPAC name of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 3861361) is N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

The canonical SMILES for N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is CCCC#CCCSc1nc2ccc(NC(=O)c3coc4c3C(=O)CCC4)cc2s1.

What is the InChIKey of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

The InChIKey is MDPUIYINPZQIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-2-3-4-5-6-12-29-23-25-17-11-10-15(13-20(17)30-23)24-22(27)16-14-28-19-9-7-8-18(26)21(16)19/h10-11,13-14H,2-3,6-9,12H2,1H3,(H,24,27).

What are the key properties of N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 3861361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).