7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione

C24H20N2O3S — CID 170859833

IUPAC7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
SMILESCOc1ccc(Cn2c3c(c4scc(-c5ccccc5)c42)C(=O)CCNC3=O)cc1
InChIInChI=1S/C24H20N2O3S/c1-29-17-9-7-15(8-10-17)13-26-21-18(16-5-3-2-4-6-16)14-30-23(21)20-19(27)11-12-25-24(28)22(20)26/h2-10,14H,11-13H2,1H3,(H,25,28)
InChIKeyLUWHQDBSWLJOFG-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.74
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione

7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione (PubChem CID 170859833) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
PubChem CID170859833
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
SMILESCOc1ccc(Cn2c3c(c4scc(-c5ccccc5)c42)C(=O)CCNC3=O)cc1
InChIInChI=1S/C24H20N2O3S/c1-29-17-9-7-15(8-10-17)13-26-21-18(16-5-3-2-4-6-16)14-30-23(21)20-19(27)11-12-25-24(28)22(20)26/h2-10,14H,11-13H2,1H3,(H,25,28)
InChIKeyLUWHQDBSWLJOFG-UHFFFAOYSA-N
XLogP4.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione with MolForge

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Related Compounds

3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 11610605
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-benzyl-5-(4-methoxyphenyl)-3-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 39348633
9-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 10017977
3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one
CID 175762133
4-benzyl-2-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione;methane
CID 159183792
4-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50980637
(2S)-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one
CID 7288086
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
[3-benzoyloxy-2-[[7-(4-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methoxy]propyl] benzoate
CID 10460972
3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
3-(4-methoxyphenyl)-2-methyl-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 78322694

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione (CID 170859833) is 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione is COc1ccc(Cn2c3c(c4scc(-c5ccccc5)c42)C(=O)CCNC3=O)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
The InChIKey is LUWHQDBSWLJOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-29-17-9-7-15(8-10-17)13-26-21-18(16-5-3-2-4-6-16)14-30-23(21)20-19(27)11-12-25-24(28)22(20)26/h2-10,14H,11-13H2,1H3,(H,25,28).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione?
7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione has a molecular weight of 416.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione is sourced from PubChem (CID 170859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).