2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide

C28H26N4O5S — CID 20879415

IUPAC2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3ccc(C)cc3)c2=O)CN(C(C)=O)CC4)c1
InChIInChI=1S/C28H26N4O5S/c1-16-7-9-20(10-8-16)29-24(35)15-31-27-25(22-11-12-30(18(3)34)14-23(22)38-27)26(36)32(28(31)37)21-6-4-5-19(13-21)17(2)33/h4-10,13H,11-12,14-15H2,1-3H3,(H,29,35)
InChIKeyHFXQIOWQTQHILG-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.27
Rot. Bonds5

About 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide

2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide (PubChem CID 20879415) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide
PubChem CID20879415
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Name2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide
SMILESCC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3ccc(C)cc3)c2=O)CN(C(C)=O)CC4)c1
InChIInChI=1S/C28H26N4O5S/c1-16-7-9-20(10-8-16)29-24(35)15-31-27-25(22-11-12-30(18(3)34)14-23(22)38-27)26(36)32(28(31)37)21-6-4-5-19(13-21)17(2)33/h4-10,13H,11-12,14-15H2,1-3H3,(H,29,35)
InChIKeyHFXQIOWQTQHILG-UHFFFAOYSA-N
XLogP3.27
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethoxyphenyl)acetamide
CID 46506614
2-[11-acetyl-4-(3-chlorophenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 16956158
2-[11-acetyl-4-(3-chloro-2-methylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-ethylphenyl)acetamide
CID 46370671
11-acetyl-4-(3-acetylphenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879408
11-acetyl-6-[(3-methylphenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879389
11-acetyl-4-(4-methylphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879441
N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 31887400
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
11-acetyl-4-(3-chlorophenyl)-6-[(4-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879493
11-acetyl-6-[(4-fluorophenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879387
11-acetyl-4-(3,4-dimethoxyphenyl)-6-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879460
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

Frequently Asked Questions

What is the IUPAC name of 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide (CID 20879415) is 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide is CC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3ccc(C)cc3)c2=O)CN(C(C)=O)CC4)c1.
What is the InChIKey of 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is HFXQIOWQTQHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-16-7-9-20(10-8-16)29-24(35)15-31-27-25(22-11-12-30(18(3)34)14-23(22)38-27)26(36)32(28(31)37)21-6-4-5-19(13-21)17(2)33/h4-10,13H,11-12,14-15H2,1-3H3,(H,29,35).
What are the key properties of 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide?
2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 530.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-acetyl-4-(3-acetylphenyl)-3,5-dioxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 20879415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).