3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde

C16H9NOS2 — CID 11779285

IUPAC3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde
SMILESO=Cc1nc2c(s1)-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C16H9NOS2/c18-9-14-17-15-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)16(15)20-14/h1-9H
InChIKeyVVIWCPJFLVYJHE-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.75
Rot. Bonds1

About 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde

3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde (PubChem CID 11779285) has the molecular formula C16H9NOS2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde.

Molecular Properties

Compound Name3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde
PubChem CID11779285
Molecular FormulaC16H9NOS2
Molecular Weight295.39 g/mol
Exact Mass295.01
IUPAC Name3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde
SMILESO=Cc1nc2c(s1)-c1ccccc1Sc1ccccc1-2
InChIInChI=1S/C16H9NOS2/c18-9-14-17-15-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)16(15)20-14/h1-9H
InChIKeyVVIWCPJFLVYJHE-UHFFFAOYSA-N
XLogP4.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde?
The IUPAC name of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde (CID 11779285) is 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde.
What is the SMILES notation for 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde?
The canonical SMILES for 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde is O=Cc1nc2c(s1)-c1ccccc1Sc1ccccc1-2.
What is the InChIKey of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde?
The InChIKey is VVIWCPJFLVYJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NOS2/c18-9-14-17-15-10-5-1-3-7-12(10)19-13-8-4-2-6-11(13)16(15)20-14/h1-9H.
What are the key properties of 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde?
3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde has a molecular weight of 295.39 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene-4-carbaldehyde is sourced from PubChem (CID 11779285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).