11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione

C14H11N3O2S — CID 129074425

IUPAC11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione
SMILESO=C1NCCNc2c1sc1ccc3[nH]c(=O)ccc3c21
InChIInChI=1S/C14H11N3O2S/c18-10-4-1-7-8(17-10)2-3-9-11(7)12-13(20-9)14(19)16-6-5-15-12/h1-4,15H,5-6H2,(H,16,19)(H,17,18)
InChIKeyIIHLPWIHVBBDFN-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.90
Rot. Bonds

About 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione

11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione (PubChem CID 129074425) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione.

Molecular Properties

Compound Name11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione
PubChem CID129074425
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione
SMILESO=C1NCCNc2c1sc1ccc3[nH]c(=O)ccc3c21
InChIInChI=1S/C14H11N3O2S/c18-10-4-1-7-8(17-10)2-3-9-11(7)12-13(20-9)14(19)16-6-5-15-12/h1-4,15H,5-6H2,(H,16,19)(H,17,18)
InChIKeyIIHLPWIHVBBDFN-UHFFFAOYSA-N
XLogP1.90
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione?
The IUPAC name of 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione (CID 129074425) is 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione.
What is the SMILES notation for 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione?
The canonical SMILES for 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione is O=C1NCCNc2c1sc1ccc3[nH]c(=O)ccc3c21.
What is the InChIKey of 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione?
The InChIKey is IIHLPWIHVBBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-10-4-1-7-8(17-10)2-3-9-11(7)12-13(20-9)14(19)16-6-5-15-12/h1-4,15H,5-6H2,(H,16,19)(H,17,18).
What are the key properties of 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione?
11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione has a molecular weight of 285.33 g/mol, XLogP of 1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,8,12(18)-pentaene-5,13-dione is sourced from PubChem (CID 129074425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).