N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide

C29H33N5O6S2 — CID 3470919

About N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide

N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 3470919) has the molecular formula C29H33N5O6S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 3470919
• Molecular Formula: C29H33N5O6S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C29H33N5O6S2/c1-18(2)34(16-21-8-6-5-7-9-21)42(39,40)23-12-10-22(11-13-23)27(37)30-29-26(28(38)32-31-19(3)35)24-14-15-33(20(4)36)17-25(24)41-29/h5-13,18H,14-17H2,1-4H3,(H,30,37)(H,31,35)(H,32,38)
• InChIKey: QUROZQRRNUBSBD-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide (CID 3470919) is N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide is CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is QUROZQRRNUBSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S2/c1-18(2)34(16-21-8-6-5-7-9-21)42(39,40)23-12-10-22(11-13-23)27(37)30-29-26(28(38)32-31-19(3)35)24-14-15-33(20(4)36)17-25(24)41-29/h5-13,18H,14-17H2,1-4H3,(H,30,37)(H,31,35)(H,32,38).

What are the key properties of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide?

N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 611.75 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 3470919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).