ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H22F3N3O3S — CID 135536542

About ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135536542) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135536542
• Molecular Formula: C25H22F3N3O3S
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.13
• IUPAC Name: ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=C/c2cc(/N=N/c3cccc(C(F)(F)F)c3)ccc2O)sc2c1CCCC2
• InChI: InChI=1S/C25H22F3N3O3S/c1-2-34-24(33)22-19-8-3-4-9-21(19)35-23(22)29-14-15-12-18(10-11-20(15)32)31-30-17-7-5-6-16(13-17)25(26,27)28/h5-7,10-14,32H,2-4,8-9H2,1H3/b29-14+,31-30+
• InChIKey: AAKUPRLNKIOVQK-LPNUPUKZSA-N
• XLogP: 7.69
• TPSA: 83.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135536542) is ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2cc(/N=N/c3cccc(C(F)(F)F)c3)ccc2O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AAKUPRLNKIOVQK-LPNUPUKZSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-2-34-24(33)22-19-8-3-4-9-21(19)35-23(22)29-14-15-12-18(10-11-20(15)32)31-30-17-7-5-6-16(13-17)25(26,27)28/h5-7,10-14,32H,2-4,8-9H2,1H3/b29-14+,31-30+.

What are the key properties of ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 501.53 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135536542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).