19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one

C16H20N2OS — CID 724238

IUPAC19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one
SMILESO=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3
InChIInChI=1S/C16H20N2OS/c19-16-14-11-7-3-1-4-8-12(11)20-15(14)17-13-9-5-2-6-10-18(13)16/h1-10H2
InChIKeyLWBYNHFNVQXTIB-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.45
Rot. Bonds

About 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one

19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one (PubChem CID 724238) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one.

Molecular Properties

Compound Name19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one
PubChem CID724238
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one
SMILESO=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3
InChIInChI=1S/C16H20N2OS/c19-16-14-11-7-3-1-4-8-12(11)20-15(14)17-13-9-5-2-6-10-18(13)16/h1-10H2
InChIKeyLWBYNHFNVQXTIB-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one?
The IUPAC name of 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one (CID 724238) is 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one.
What is the SMILES notation for 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one?
The canonical SMILES for 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one is O=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3.
What is the InChIKey of 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one?
The InChIKey is LWBYNHFNVQXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c19-16-14-11-7-3-1-4-8-12(11)20-15(14)17-13-9-5-2-6-10-18(13)16/h1-10H2.
What are the key properties of 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one?
19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one has a molecular weight of 288.42 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18)-trien-10-one is sourced from PubChem (CID 724238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).