4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C32H31F6N5O6S3 — CID 10417843

About 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10417843) has the molecular formula C32H31F6N5O6S3 and a molecular weight of 791.82 g/mol. Its IUPAC name is 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10417843
• Molecular Formula: C32H31F6N5O6S3
• Molecular Weight: 791.82 g/mol
• Exact Mass: 791.13
• IUPAC Name: 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCc4ccccc4)cc3C)c2)c(SC)s1
• InChI: InChI=1S/C28H29N5O2S3.2C2HF3O2/c1-18-15-21(33-28(31)32-14-13-19-7-4-3-5-8-19)11-12-23(18)20-9-6-10-22(16-20)38(34,35)25-17-24(26(29)30)37-27(25)36-2;2*3-2(4,5)1(6)7/h3-12,15-17H,13-14H2,1-2H3,(H3,29,30)(H3,31,32,33);2*(H,6,7)
• InChIKey: FNIDUWHWPHMNRS-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 209.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.82
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 10417843) is 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(N/C(N)=N/CCc4ccccc4)cc3C)c2)c(SC)s1.

What is the InChIKey of 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FNIDUWHWPHMNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S3.2C2HF3O2/c1-18-15-21(33-28(31)32-14-13-19-7-4-3-5-8-19)11-12-23(18)20-9-6-10-22(16-20)38(34,35)25-17-24(26(29)30)37-27(25)36-2;2*3-2(4,5)1(6)7/h3-12,15-17H,13-14H2,1-2H3,(H3,29,30)(H3,31,32,33);2*(H,6,7).

What are the key properties of 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 791.82 g/mol, XLogP of 6.80, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-methyl-4-[[N'-(2-phenylethyl)carbamimidoyl]amino]phenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10417843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).