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

C22H25N3O4S — CID 155521709

IUPAC4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC(=O)N1CCc2c(sc3ncn(CCc4cc(OC)ccc4OC)c(=O)c23)C1
InChIInChI=1S/C22H25N3O4S/c1-4-19(26)24-10-8-16-18(12-24)30-21-20(16)22(27)25(13-23-21)9-7-14-11-15(28-2)5-6-17(14)29-3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyQOHHZEULBRJCHF-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.01
Rot. Bonds6

About 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-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-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 155521709) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-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-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID155521709
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC(=O)N1CCc2c(sc3ncn(CCc4cc(OC)ccc4OC)c(=O)c23)C1
InChIInChI=1S/C22H25N3O4S/c1-4-19(26)24-10-8-16-18(12-24)30-21-20(16)22(27)25(13-23-21)9-7-14-11-15(28-2)5-6-17(14)29-3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyQOHHZEULBRJCHF-UHFFFAOYSA-N
XLogP3.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-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-propanoyl-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-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 155521709) is 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-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-propanoyl-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-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC(=O)N1CCc2c(sc3ncn(CCc4cc(OC)ccc4OC)c(=O)c23)C1.
What is the InChIKey of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QOHHZEULBRJCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-19(26)24-10-8-16-18(12-24)30-21-20(16)22(27)25(13-23-21)9-7-14-11-15(28-2)5-6-17(14)29-3/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of 4-[2-(2,5-dimethoxyphenyl)ethyl]-11-propanoyl-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-propanoyl-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 427.53 g/mol, XLogP of 3.01, 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-propanoyl-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 155521709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).