(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C20H18BrN3O2S — CID 6581066

About (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 6581066) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
• PubChem CID: 6581066
• Molecular Formula: C20H18BrN3O2S
• Molecular Weight: 444.35 g/mol
• Exact Mass: 443.03
• IUPAC Name: (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
• SMILES: N#CC1=C(SCC(=O)c2ccc(Br)cc2)NC(=O)[C@@H](C#N)C12CCCCC2
• InChI: InChI=1S/C20H18BrN3O2S/c21-14-6-4-13(5-7-14)17(25)12-27-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(26)24-19/h4-7,15H,1-3,8-9,12H2,(H,24,26)/t15-/m1/s1
• InChIKey: AKBGCZXAAHYAGQ-OAHLLOKOSA-N
• XLogP: 4.32
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

The IUPAC name of (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 6581066) is (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

What is the SMILES notation for (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

The canonical SMILES for (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is N#CC1=C(SCC(=O)c2ccc(Br)cc2)NC(=O)[C@@H](C#N)C12CCCCC2.

What is the InChIKey of (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

The InChIKey is AKBGCZXAAHYAGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c21-14-6-4-13(5-7-14)17(25)12-27-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(26)24-19/h4-7,15H,1-3,8-9,12H2,(H,24,26)/t15-/m1/s1.

What are the key properties of (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?

(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 444.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 6581066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).