3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine

C20H16ClF3N2O2S3 — CID 90952968

About 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine

3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine (PubChem CID 90952968) has the molecular formula C20H16ClF3N2O2S3 and a molecular weight of 505.01 g/mol. Its IUPAC name is 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine.

Molecular Properties

• Compound Name: 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
• PubChem CID: 90952968
• Molecular Formula: C20H16ClF3N2O2S3
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.00
• IUPAC Name: 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
• SMILES: [H]/N=C(\C/C(=N/Cc1ccc(Cl)s1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
• InChI: InChI=1S/C20H16ClF3N2O2S3/c1-31(27,28)14-4-2-3-12(9-14)16-6-7-17(30-16)15(25)10-18(20(22,23)24)26-11-13-5-8-19(21)29-13/h2-9,25H,10-11H2,1H3/b25-15+,26-18-
• InChIKey: VIGHBZOMUUOFST-WXZWCXBKSA-N
• XLogP: 6.49
• TPSA: 70.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?

The IUPAC name of 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine (CID 90952968) is 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine.

What is the SMILES notation for 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?

The canonical SMILES for 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine is [H]/N=C(\C/C(=N/Cc1ccc(Cl)s1)C(F)(F)F)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.

What is the InChIKey of 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?

The InChIKey is VIGHBZOMUUOFST-WXZWCXBKSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2S3/c1-31(27,28)14-4-2-3-12(9-14)16-6-7-17(30-16)15(25)10-18(20(22,23)24)26-11-13-5-8-19(21)29-13/h2-9,25H,10-11H2,1H3/b25-15+,26-18-.

What are the key properties of 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine?

3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine has a molecular weight of 505.01 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(5-chlorothiophen-2-yl)methyl]-4,4,4-trifluoro-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine is sourced from PubChem (CID 90952968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).