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

C23H27N3O4S — CID 155520244

IUPAC4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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)C4)c1
InChIInChI=1S/C23H27N3O4S/c1-14(2)22(27)25-10-8-17-19(12-25)31-21-20(17)23(28)26(13-24-21)9-7-15-11-16(29-3)5-6-18(15)30-4/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyLSDMZBDLXHEDCE-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.26
Rot. Bonds6

About 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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-methylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 155520244) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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-methylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID155520244
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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)C4)c1
InChIInChI=1S/C23H27N3O4S/c1-14(2)22(27)25-10-8-17-19(12-25)31-21-20(17)23(28)26(13-24-21)9-7-15-11-16(29-3)5-6-18(15)30-4/h5-6,11,13-14H,7-10,12H2,1-4H3
InChIKeyLSDMZBDLXHEDCE-UHFFFAOYSA-N
XLogP3.26
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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-methylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 155520244) is 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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-methylpropanoyl)-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-methylpropanoyl)-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)C4)c1.
What is the InChIKey of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is LSDMZBDLXHEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-14(2)22(27)25-10-8-17-19(12-25)31-21-20(17)23(28)26(13-24-21)9-7-15-11-16(29-3)5-6-18(15)30-4/h5-6,11,13-14H,7-10,12H2,1-4H3.
What are the key properties of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-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-methylpropanoyl)-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 441.55 g/mol, XLogP of 3.26, 6 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-methylpropanoyl)-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 155520244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).