2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

C18H14ClN3O2S2 — CID 2816190

IUPAC2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(SCC(=O)N2c2ccccc2)S1
InChIInChI=1S/C18H14ClN3O2S2/c1-12(23)17-20-22(15-9-7-13(19)8-10-15)18(26-17)21(16(24)11-25-18)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyRNZDFBWBIXCEBC-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.19
Rot. Bonds3

About 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (PubChem CID 2816190) has the molecular formula C18H14ClN3O2S2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.

Molecular Properties

Compound Name2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
PubChem CID2816190
Molecular FormulaC18H14ClN3O2S2
Molecular Weight403.92 g/mol
Exact Mass403.02
IUPAC Name2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(SCC(=O)N2c2ccccc2)S1
InChIInChI=1S/C18H14ClN3O2S2/c1-12(23)17-20-22(15-9-7-13(19)8-10-15)18(26-17)21(16(24)11-25-18)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyRNZDFBWBIXCEBC-UHFFFAOYSA-N
XLogP4.19
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
The IUPAC name of 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one (CID 2816190) is 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one.
What is the SMILES notation for 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
The canonical SMILES for 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(SCC(=O)N2c2ccccc2)S1.
What is the InChIKey of 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
The InChIKey is RNZDFBWBIXCEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S2/c1-12(23)17-20-22(15-9-7-13(19)8-10-15)18(26-17)21(16(24)11-25-18)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one?
2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one has a molecular weight of 403.92 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one is sourced from PubChem (CID 2816190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).