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

C22H26F4N6O3S3 — CID 156696610

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

trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 156696610) has the molecular formula C22H26F4N6O3S3 and a molecular weight of 594.68 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 156696610
• Molecular Formula: C22H26F4N6O3S3
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.12
• IUPAC Name: trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: Cn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)C3)c2C1
• InChI: InChI=1S/C22H26F4N6O3S3/c1-32-17(8-15(30-32)19(25)26)28-22(36)27-10-2-3-16-13(6-10)18(38(34,35)31-11-4-9(23)5-11)21(37-16)29-20(33)12-7-14(12)24/h8-12,14,19,31H,2-7H2,1H3,(H,29,33)(H2,27,28,36)/t9?,10-,11?,12-,14-/m0/s1
• InChIKey: JPSZHZDAYOTSIW-JFIULDFXSA-N
• XLogP: 3.34
• TPSA: 117.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 156696610) is trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is Cn1nc(C(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)c(S(=O)(=O)NC3CC(F)C3)c2C1.

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

The InChIKey is JPSZHZDAYOTSIW-JFIULDFXSA-N. The full InChI is InChI=1S/C22H26F4N6O3S3/c1-32-17(8-15(30-32)19(25)26)28-22(36)27-10-2-3-16-13(6-10)18(38(34,35)31-11-4-9(23)5-11)21(37-16)29-20(33)12-7-14(12)24/h8-12,14,19,31H,2-7H2,1H3,(H,29,33)(H2,27,28,36)/t9?,10-,11?,12-,14-/m0/s1.

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

trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-[(5S)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).