(Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine

C22H20F3N3O3S2 — CID 59632082

About (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine

(Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine (PubChem CID 59632082) has the molecular formula C22H20F3N3O3S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine.

Molecular Properties

• Compound Name: (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine
• PubChem CID: 59632082
• Molecular Formula: C22H20F3N3O3S2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.09
• IUPAC Name: (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine
• SMILES: COc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cnc(S(C)(=O)=O)c(C)c2)cs1
• InChI: InChI=1S/C22H20F3N3O3S2/c1-13-8-14(11-27-21(13)33(3,29)30)15-9-19(32-12-15)17(10-20(26)22(23,24)25)28-16-6-4-5-7-18(16)31-2/h4-12H,26H2,1-3H3/b20-10-,28-17+
• InChIKey: UVCMDDDXUWOTES-XWOJASQRSA-N
• XLogP: 5.06
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

The IUPAC name of (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine (CID 59632082) is (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine.

What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

The canonical SMILES for (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine is COc1ccccc1/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2cnc(S(C)(=O)=O)c(C)c2)cs1.

What is the InChIKey of (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

The InChIKey is UVCMDDDXUWOTES-XWOJASQRSA-N. The full InChI is InChI=1S/C22H20F3N3O3S2/c1-13-8-14(11-27-21(13)33(3,29)30)15-9-19(32-12-15)17(10-20(26)22(23,24)25)28-16-6-4-5-7-18(16)31-2/h4-12H,26H2,1-3H3/b20-10-,28-17+.

What are the key properties of (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine?

(Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine has a molecular weight of 495.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)imino-4-[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)thiophen-2-yl]but-2-en-2-amine is sourced from PubChem (CID 59632082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).