[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H27BrN2O4S — CID 22428996

About [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22428996) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22428996
• Molecular Formula: C25H27BrN2O4S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.09
• IUPAC Name: [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC23CCC(C)CC3)cc(OC)c1OC
• InChI: InChI=1S/C25H27BrN2O4S/c1-15-9-11-25(12-10-15)27-21(16-5-7-18(26)8-6-16)24(33)28(25)23(29)17-13-19(30-2)22(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3
• InChIKey: YHQJQDVSDKRSTE-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22428996) is [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC23CCC(C)CC3)cc(OC)c1OC.

What is the InChIKey of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is YHQJQDVSDKRSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-15-9-11-25(12-10-15)27-21(16-5-7-18(26)8-6-16)24(33)28(25)23(29)17-13-19(30-2)22(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3.

What are the key properties of [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone?

[2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 531.47 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-8-methyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22428996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).