3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide

C21H19N3O6S2 — CID 46577696

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide (PubChem CID 46577696) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide
• PubChem CID: 46577696
• Molecular Formula: C21H19N3O6S2
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.07
• IUPAC Name: 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide
• SMILES: O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1
• InChI: InChI=1S/C21H19N3O6S2/c25-19-5-4-17(24(27)28)10-16(19)12-22-21(26)14-2-1-3-18(11-14)32(29,30)23-8-6-20-15(13-23)7-9-31-20/h1-5,7,9-11,25H,6,8,12-13H2,(H,22,26)
• InChIKey: PJSKHWIDEFCESX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide?

The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide (CID 46577696) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide.

What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide?

The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide is O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1.

What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide?

The InChIKey is PJSKHWIDEFCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c25-19-5-4-17(24(27)28)10-16(19)12-22-21(26)14-2-1-3-18(11-14)32(29,30)23-8-6-20-15(13-23)7-9-31-20/h1-5,7,9-11,25H,6,8,12-13H2,(H,22,26).

What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide?

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide has a molecular weight of 473.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 46577696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).