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

C22H27F3N6O4S3 — CID 156754772

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

N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (PubChem CID 156754772) has the molecular formula C22H27F3N6O4S3 and a molecular weight of 592.69 g/mol. Its IUPAC name is N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
• PubChem CID: 156754772
• Molecular Formula: C22H27F3N6O4S3
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.12
• IUPAC Name: N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
• SMILES: Cn1nc(OC(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NC3CC(F)C3)c2C1
• InChI: InChI=1S/C22H27F3N6O4S3/c1-31-16(9-17(29-31)35-21(24)25)27-22(36)26-12-4-5-15-14(8-12)18(20(37-15)28-19(32)10-2-3-10)38(33,34)30-13-6-11(23)7-13/h9-13,21,30H,2-8H2,1H3,(H,28,32)(H2,26,27,36)/t11?,12-,13?/m0/s1
• InChIKey: QJFGDTRRBPQGGQ-CPCZMJQVSA-N
• XLogP: 3.05
• TPSA: 126.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	3.05
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-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide (CID 156754772) is N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is Cn1nc(OC(F)F)cc1NC(=S)N[C@H]1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NC3CC(F)C3)c2C1.

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

The InChIKey is QJFGDTRRBPQGGQ-CPCZMJQVSA-N. The full InChI is InChI=1S/C22H27F3N6O4S3/c1-31-16(9-17(29-31)35-21(24)25)27-22(36)26-12-4-5-15-14(8-12)18(20(37-15)28-19(32)10-2-3-10)38(33,34)30-13-6-11(23)7-13/h9-13,21,30H,2-8H2,1H3,(H,28,32)(H2,26,27,36)/t11?,12-,13?/m0/s1.

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

N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 592.69 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamothioylamino]-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 156754772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).