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

C27H25ClN4O6S — CID 16956158

IUPAC2-[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
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1OC
InChIInChI=1S/C27H25ClN4O6S/c1-15(33)30-10-9-19-22(13-30)39-26-24(19)25(35)32(18-6-4-5-16(28)11-18)27(36)31(26)14-23(34)29-17-7-8-20(37-2)21(12-17)38-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,29,34)
InChIKeyGFJTXKKZEVPRDT-UHFFFAOYSA-N
MW569.04 g/mol
LogP3.43
Rot. Bonds6

About 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

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 (PubChem CID 16956158) has the molecular formula C27H25ClN4O6S and a molecular weight of 569.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID16956158
Molecular FormulaC27H25ClN4O6S
Molecular Weight569.04 g/mol
Exact Mass568.12
IUPAC Name2-[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
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1OC
InChIInChI=1S/C27H25ClN4O6S/c1-15(33)30-10-9-19-22(13-30)39-26-24(19)25(35)32(18-6-4-5-16(28)11-18)27(36)31(26)14-23(34)29-17-7-8-20(37-2)21(12-17)38-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,29,34)
InChIKeyGFJTXKKZEVPRDT-UHFFFAOYSA-N
XLogP3.43
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-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
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-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-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879463
11-acetyl-4-(3,4-dimethoxyphenyl)-6-[(3-methoxyphenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 22589988
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-(3-chlorophenyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829643
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
2-[[11-acetyl-4-(3-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 46506631
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1OC.
What is the InChIKey of 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?
The InChIKey is GFJTXKKZEVPRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O6S/c1-15(33)30-10-9-19-22(13-30)39-26-24(19)25(35)32(18-6-4-5-16(28)11-18)27(36)31(26)14-23(34)29-17-7-8-20(37-2)21(12-17)38-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 569.04 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16956158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).