4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C31H35ClN2OS — CID 142980929

About 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 142980929) has the molecular formula C31H35ClN2OS and a molecular weight of 519.15 g/mol. Its IUPAC name is 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• PubChem CID: 142980929
• Molecular Formula: C31H35ClN2OS
• Molecular Weight: 519.15 g/mol
• Exact Mass: 518.22
• IUPAC Name: 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• SMILES: CCc1ccc(Cl)c(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C2=C3C=CC=CC3CS2)c1
• InChI: InChI=1S/C31H35ClN2OS/c1-8-19-13-14-25(32)26(15-19)33-34-27(29-22-12-10-9-11-20(22)18-36-29)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h9-17,20H,8,18H2,1-7H3/b34-33+
• InChIKey: RGVSDQZEGOAXAO-JEIPZWNWSA-N
• XLogP: 9.51
• TPSA: 41.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.15
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 142980929) is 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CCc1ccc(Cl)c(/N=N/C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C2=C3C=CC=CC3CS2)c1.

What is the InChIKey of 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The InChIKey is RGVSDQZEGOAXAO-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H35ClN2OS/c1-8-19-13-14-25(32)26(15-19)33-34-27(29-22-12-10-9-11-20(22)18-36-29)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h9-17,20H,8,18H2,1-7H3/b34-33+.

What are the key properties of 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 519.15 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3a-dihydro-2-benzothiophen-1-yl-[(2-chloro-5-ethylphenyl)diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).