1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone

C22H21N3O2S2 — CID 2957575

IUPAC1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C22H21N3O2S2/c1-14-10-8-9-13-19(14)25-22(29-21(23-25)17(4)27)24(18-11-6-5-7-12-18)15(2)20(28-22)16(3)26/h5-13H,1-4H3
InChIKeyLKTGOUNRGFEJGS-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.14
Rot. Bonds4

About 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone

1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone (PubChem CID 2957575) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone
PubChem CID2957575
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2C)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIInChI=1S/C22H21N3O2S2/c1-14-10-8-9-13-19(14)25-22(29-21(23-25)17(4)27)24(18-11-6-5-7-12-18)15(2)20(28-22)16(3)26/h5-13H,1-4H3
InChIKeyLKTGOUNRGFEJGS-UHFFFAOYSA-N
XLogP5.14
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
The IUPAC name of 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone (CID 2957575) is 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone is CC(=O)C1=NN(c2ccccc2C)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1.
What is the InChIKey of 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
The InChIKey is LKTGOUNRGFEJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-14-10-8-9-13-19(14)25-22(29-21(23-25)17(4)27)24(18-11-6-5-7-12-18)15(2)20(28-22)16(3)26/h5-13H,1-4H3.
What are the key properties of 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone has a molecular weight of 423.56 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone is sourced from PubChem (CID 2957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).