N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

C22H28F2N6O4S3 — CID 156696371

About N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide

N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 156696371) has the molecular formula C22H28F2N6O4S3 and a molecular weight of 574.70 g/mol. Its IUPAC name is N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
• PubChem CID: 156696371
• Molecular Formula: C22H28F2N6O4S3
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.13
• IUPAC Name: N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
• SMILES: Cn1nc(OC(F)F)cc1NC(=S)NC1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C22H28F2N6O4S3/c1-30-16(9-17(29-30)34-21(23)24)27-22(35)26-13-6-7-15-14(8-13)18(37(32,33)25-10-11-2-3-11)20(36-15)28-19(31)12-4-5-12/h9,11-13,21,25H,2-8,10H2,1H3,(H,28,31)(H2,26,27,35)
• InChIKey: VGECNQAFJSJLKT-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 126.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 156696371) is N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is Cn1nc(OC(F)F)cc1NC(=S)NC1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NCC3CC3)c2C1.

What is the InChIKey of N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?

The InChIKey is VGECNQAFJSJLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O4S3/c1-30-16(9-17(29-30)34-21(23)24)27-22(35)26-13-6-7-15-14(8-13)18(37(32,33)25-10-11-2-3-11)20(36-15)28-19(31)12-4-5-12/h9,11-13,21,25H,2-8,10H2,1H3,(H,28,31)(H2,26,27,35).

What are the key properties of N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?

N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 574.70 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 156696371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).