11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C26H25N3O2S2 — CID 22424129

IUPAC11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4ccccc4C)n(-c4ccccc4C)c(=O)c23)C1
InChIInChI=1S/C26H25N3O2S2/c1-16-8-4-6-10-19(16)15-32-26-27-24-23(20-12-13-28(18(3)30)14-22(20)33-24)25(31)29(26)21-11-7-5-9-17(21)2/h4-11H,12-15H2,1-3H3
InChIKeyVYHFTIZGXHNXQA-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.26
Rot. Bonds4

About 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22424129) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22424129
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC Name11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4ccccc4C)n(-c4ccccc4C)c(=O)c23)C1
InChIInChI=1S/C26H25N3O2S2/c1-16-8-4-6-10-19(16)15-32-26-27-24-23(20-12-13-28(18(3)30)14-22(20)33-24)25(31)29(26)21-11-7-5-9-17(21)2/h4-11H,12-15H2,1-3H3
InChIKeyVYHFTIZGXHNXQA-UHFFFAOYSA-N
XLogP5.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50799801
2-[[11-acetyl-4-(2-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50799655
11-acetyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50799825
2-[[11-acetyl-4-(2-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 50799679
11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424164
11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22423990
11-acetyl-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424154
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4536315
N,N-dimethyl-2-[4-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 43071638
N-(4-methylphenyl)-2-[[3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42794251
2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2434624

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22424129) is 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(=O)N1CCc2c(sc3nc(SCc4ccccc4C)n(-c4ccccc4C)c(=O)c23)C1.
What is the InChIKey of 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is VYHFTIZGXHNXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-16-8-4-6-10-19(16)15-32-26-27-24-23(20-12-13-28(18(3)30)14-22(20)33-24)25(31)29(26)21-11-7-5-9-17(21)2/h4-11H,12-15H2,1-3H3.
What are the key properties of 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 475.64 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22424129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).