5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione

C17H12N2O3S — CID 57398691

IUPAC5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione
SMILESCOc1ccc(-n2ccc3c(sc4[nH]ccc(=O)c43)c2=O)cc1
InChIInChI=1S/C17H12N2O3S/c1-22-11-4-2-10(3-5-11)19-9-7-12-14-13(20)6-8-18-16(14)23-15(12)17(19)21/h2-9H,1H3,(H,18,20)
InChIKeyKCSXUJCNYCRMMU-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.90
Rot. Bonds2

About 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione

5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione (PubChem CID 57398691) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione
PubChem CID57398691
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione
SMILESCOc1ccc(-n2ccc3c(sc4[nH]ccc(=O)c43)c2=O)cc1
InChIInChI=1S/C17H12N2O3S/c1-22-11-4-2-10(3-5-11)19-9-7-12-14-13(20)6-8-18-16(14)23-15(12)17(19)21/h2-9H,1H3,(H,18,20)
InChIKeyKCSXUJCNYCRMMU-UHFFFAOYSA-N
XLogP2.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione?
The IUPAC name of 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione (CID 57398691) is 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione is COc1ccc(-n2ccc3c(sc4[nH]ccc(=O)c43)c2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione?
The InChIKey is KCSXUJCNYCRMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-22-11-4-2-10(3-5-11)19-9-7-12-14-13(20)6-8-18-16(14)23-15(12)17(19)21/h2-9H,1H3,(H,18,20).
What are the key properties of 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione?
5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione has a molecular weight of 324.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,11-tetraene-6,13-dione is sourced from PubChem (CID 57398691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).