11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C26H24ClN3O3S — CID 22589954

IUPAC11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2Cl)c(=O)n3Cc2cc(C)ccc2C)C1
InChIInChI=1S/C26H24ClN3O3S/c1-15-8-9-16(2)18(12-15)13-29-25-23(19-10-11-28(17(3)31)14-22(19)34-25)24(32)30(26(29)33)21-7-5-4-6-20(21)27/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyVEKGLUXAMIDCHS-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.44
Rot. Bonds3

About 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 22589954) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID22589954
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2Cl)c(=O)n3Cc2cc(C)ccc2C)C1
InChIInChI=1S/C26H24ClN3O3S/c1-15-8-9-16(2)18(12-15)13-29-25-23(19-10-11-28(17(3)31)14-22(19)34-25)24(32)30(26(29)33)21-7-5-4-6-20(21)27/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyVEKGLUXAMIDCHS-UHFFFAOYSA-N
XLogP4.44
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 22589954) is 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2Cl)c(=O)n3Cc2cc(C)ccc2C)C1.
What is the InChIKey of 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is VEKGLUXAMIDCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-15-8-9-16(2)18(12-15)13-29-25-23(19-10-11-28(17(3)31)14-22(19)34-25)24(32)30(26(29)33)21-7-5-4-6-20(21)27/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 494.02 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-(2-chlorophenyl)-6-[(2,5-dimethylphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 22589954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).