2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine

C20H18F3N7O2S2 — CID 10391579

About 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine

2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine (PubChem CID 10391579) has the molecular formula C20H18F3N7O2S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

• Compound Name: 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine
• PubChem CID: 10391579
• Molecular Formula: C20H18F3N7O2S2
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.09
• IUPAC Name: 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine
• SMILES: C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c2ccccc12
• InChI: InChI=1S/C20H18F3N7O2S2/c1-11(26-27-19(24)25)13-10-30(15-6-4-3-5-12(13)15)34(31,32)18-8-7-16(33-18)14-9-17(20(21,22)23)29(2)28-14/h3-10H,1-2H3,(H4,24,25,27)/b26-11-
• InChIKey: SJJKUCSZRCSHDB-RAWMCFOBSA-N
• XLogP: 3.36
• TPSA: 133.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?

The IUPAC name of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine (CID 10391579) is 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine.

What is the SMILES notation for 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?

The canonical SMILES for 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)c2ccccc12.

What is the InChIKey of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?

The InChIKey is SJJKUCSZRCSHDB-RAWMCFOBSA-N. The full InChI is InChI=1S/C20H18F3N7O2S2/c1-11(26-27-19(24)25)13-10-30(15-6-4-3-5-12(13)15)34(31,32)18-8-7-16(33-18)14-9-17(20(21,22)23)29(2)28-14/h3-10H,1-2H3,(H4,24,25,27)/b26-11-.

What are the key properties of 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine?

2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine has a molecular weight of 509.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 10391579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).