trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

C22H28F3N7O3S3 — CID 175156903

About trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 175156903) has the molecular formula C22H28F3N7O3S3 and a molecular weight of 591.71 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 175156903
• Molecular Formula: C22H28F3N7O3S3
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.14
• IUPAC Name: trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: Cn1nc(C(F)F)cc1NNC(=S)N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NCC3CC3)c2C1
• InChI: InChI=1S/C22H28F3N7O3S3/c1-32-17(8-15(31-32)19(24)25)29-30-22(36)27-11-4-5-16-13(6-11)18(38(34,35)26-9-10-2-3-10)21(37-16)28-20(33)12-7-14(12)23/h8,10-12,14,19,26,29H,2-7,9H2,1H3,(H,28,33)(H2,27,30,36)/t11-,12-,14-/m0/s1
• InChIKey: BSPOAVHGVKQWLW-OBJOEFQTSA-N
• XLogP: 2.75
• TPSA: 129.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 175156903) is trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is Cn1nc(C(F)F)cc1NNC(=S)N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NCC3CC3)c2C1.

What is the InChIKey of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is BSPOAVHGVKQWLW-OBJOEFQTSA-N. The full InChI is InChI=1S/C22H28F3N7O3S3/c1-32-17(8-15(31-32)19(24)25)29-30-22(36)27-11-4-5-16-13(6-11)18(38(34,35)26-9-10-2-3-10)21(37-16)28-20(33)12-7-14(12)23/h8,10-12,14,19,26,29H,2-7,9H2,1H3,(H,28,33)(H2,27,30,36)/t11-,12-,14-/m0/s1.

What are the key properties of trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?

trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 2.75, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 175156903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).