17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one

C14H16N2OS — CID 621392

IUPAC17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one
SMILESO=c1c2c3c(sc2nc2n1CCCCC2)CCC3
InChIInChI=1S/C14H16N2OS/c17-14-12-9-5-4-6-10(9)18-13(12)15-11-7-2-1-3-8-16(11)14/h1-8H2
InChIKeyHLZWGJYXRXTJKN-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.67
Rot. Bonds

About 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one

17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one (PubChem CID 621392) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one.

Molecular Properties

Compound Name17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one
PubChem CID621392
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one
SMILESO=c1c2c3c(sc2nc2n1CCCCC2)CCC3
InChIInChI=1S/C14H16N2OS/c17-14-12-9-5-4-6-10(9)18-13(12)15-11-7-2-1-3-8-16(11)14/h1-8H2
InChIKeyHLZWGJYXRXTJKN-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one?
The IUPAC name of 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one (CID 621392) is 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one.
What is the SMILES notation for 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one?
The canonical SMILES for 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one is O=c1c2c3c(sc2nc2n1CCCCC2)CCC3.
What is the InChIKey of 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one?
The InChIKey is HLZWGJYXRXTJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-14-12-9-5-4-6-10(9)18-13(12)15-11-7-2-1-3-8-16(11)14/h1-8H2.
What are the key properties of 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one?
17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one has a molecular weight of 260.36 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thia-2,9-diazatetracyclo[9.6.0.03,9.012,16]heptadeca-1(11),2,12(16)-trien-10-one is sourced from PubChem (CID 621392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).