[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C23H24N2O4S — CID 46796382

IUPAC[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1C
InChIInChI=1S/C23H24N2O4S/c1-11-9-13(3)16(10-12(11)2)19(26)15(5)29-23(28)20-14(4)18-21(30-20)24-17-7-6-8-25(17)22(18)27/h9-10,15H,6-8H2,1-5H3
InChIKeyFDWSYYWYIANRJU-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.07
Rot. Bonds4

About [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 46796382) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID46796382
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1cc(C)c(C(=O)C(C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1C
InChIInChI=1S/C23H24N2O4S/c1-11-9-13(3)16(10-12(11)2)19(26)15(5)29-23(28)20-14(4)18-21(30-20)24-17-7-6-8-25(17)22(18)27/h9-10,15H,6-8H2,1-5H3
InChIKeyFDWSYYWYIANRJU-UHFFFAOYSA-N
XLogP4.07
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7915729
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 17474864
[(1S)-1-cyanoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583709
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 42903941
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 26011631
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 51483089
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 7583645
1-(2-chlorophenyl)ethyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 18083135
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 25352546
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 46796403
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 46629593
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
CID 42972686

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 46796382) is [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1cc(C)c(C(=O)C(C)OC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1C.
What is the InChIKey of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is FDWSYYWYIANRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-11-9-13(3)16(10-12(11)2)19(26)15(5)29-23(28)20-14(4)18-21(30-20)24-17-7-6-8-25(17)22(18)27/h9-10,15H,6-8H2,1-5H3.
What are the key properties of [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 46796382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).