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

C30H37N5O5S2 — CID 4113996

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

N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 4113996) has the molecular formula C30H37N5O5S2 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-propyl-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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 4113996
• Molecular Formula: C30H37N5O5S2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.22
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)c2C(=O)NNC(C)=O)C1
• InChI: InChI=1S/C30H37N5O5S2/c1-5-16-34-17-15-25-26(19-34)41-30(27(25)29(38)33-32-21(4)36)31-28(37)23-11-13-24(14-12-23)42(39,40)35(20(2)3)18-22-9-7-6-8-10-22/h6-14,20H,5,15-19H2,1-4H3,(H,31,37)(H,32,36)(H,33,38)
• InChIKey: KQQRNPCOMAHNLL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	4.15
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-propyl-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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide (CID 4113996) is N-[3-(acetamidocarbamoyl)-6-propyl-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-propyl-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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)c2C(=O)NNC(C)=O)C1.

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

The InChIKey is KQQRNPCOMAHNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S2/c1-5-16-34-17-15-25-26(19-34)41-30(27(25)29(38)33-32-21(4)36)31-28(37)23-11-13-24(14-12-23)42(39,40)35(20(2)3)18-22-9-7-6-8-10-22/h6-14,20H,5,15-19H2,1-4H3,(H,31,37)(H,32,36)(H,33,38).

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

N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 611.79 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 4113996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).