4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C24H29N3O4S — CID 155538262

IUPAC4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)C)C4)c1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)23(29)26-11-9-17-19(13-26)32-21-20(17)22(28)27(14-25-21)10-8-15-12-16(30-4)6-7-18(15)31-5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeySGEDKVGYMLOFQQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.65
Rot. Bonds5

About 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 155538262) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID155538262
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)C)C4)c1
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)23(29)26-11-9-17-19(13-26)32-21-20(17)22(28)27(14-25-21)10-8-15-12-16(30-4)6-7-18(15)31-5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeySGEDKVGYMLOFQQ-UHFFFAOYSA-N
XLogP3.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 155538262) is 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-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 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)C(C)(C)C)C4)c1.
What is the InChIKey of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is SGEDKVGYMLOFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,3)23(29)26-11-9-17-19(13-26)32-21-20(17)22(28)27(14-25-21)10-8-15-12-16(30-4)6-7-18(15)31-5/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-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 455.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-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 155538262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).