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

C22H29N5O5S2 — CID 5164116

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

N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 5164116) has the molecular formula C22H29N5O5S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide
• PubChem CID: 5164116
• Molecular Formula: C22H29N5O5S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2C(=O)NNC(C)=O)C1
• InChI: InChI=1S/C22H29N5O5S2/c1-5-11-27-12-10-17-18(13-27)33-22(19(17)21(30)25-24-14(2)28)23-20(29)15-6-8-16(9-7-15)34(31,32)26(3)4/h6-9H,5,10-13H2,1-4H3,(H,23,29)(H,24,28)(H,25,30)
• InChIKey: HIKMOJRNRXBSFV-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	1.80
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-(dimethylsulfamoyl)benzamide?

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide (CID 5164116) is N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide.

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

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(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-(dimethylsulfamoyl)benzamide?

The InChIKey is HIKMOJRNRXBSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S2/c1-5-11-27-12-10-17-18(13-27)33-22(19(17)21(30)25-24-14(2)28)23-20(29)15-6-8-16(9-7-15)34(31,32)26(3)4/h6-9H,5,10-13H2,1-4H3,(H,23,29)(H,24,28)(H,25,30).

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

N-[3-(acetamidocarbamoyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 507.64 g/mol, XLogP of 1.80, 7 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-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 5164116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).