7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C28H18BrN3O2S3 — CID 3773945

About 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 3773945) has the molecular formula C28H18BrN3O2S3 and a molecular weight of 604.58 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

• Compound Name: 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• PubChem CID: 3773945
• Molecular Formula: C28H18BrN3O2S3
• Molecular Weight: 604.58 g/mol
• Exact Mass: 602.97
• IUPAC Name: 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
• SMILES: O=C(C1=NN(c2ccccc2)C2(SC(=Cc3ccc(Br)cc3)C(=O)N2c2ccccc2)S1)c1cccs1
• InChI: InChI=1S/C28H18BrN3O2S3/c29-20-15-13-19(14-16-20)18-24-27(34)31(21-8-3-1-4-9-21)28(36-24)32(22-10-5-2-6-11-22)30-26(37-28)25(33)23-12-7-17-35-23/h1-18H
• InChIKey: MLAZLMUZEASBGF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 52.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The IUPAC name of 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 3773945) is 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

What is the SMILES notation for 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The canonical SMILES for 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is O=C(C1=NN(c2ccccc2)C2(SC(=Cc3ccc(Br)cc3)C(=O)N2c2ccccc2)S1)c1cccs1.

What is the InChIKey of 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

The InChIKey is MLAZLMUZEASBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrN3O2S3/c29-20-15-13-19(14-16-20)18-24-27(34)31(21-8-3-1-4-9-21)28(36-24)32(22-10-5-2-6-11-22)30-26(37-28)25(33)23-12-7-17-35-23/h1-18H.

What are the key properties of 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?

7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 604.58 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-bromophenyl)methylidene]-4,9-diphenyl-2-(thiophene-2-carbonyl)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 3773945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).