3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C16H9NS2 — CID 102029089

IUPAC3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc2c(c1)sc1c2[nH]c2c3ccccc3sc21
InChIInChI=1S/C16H9NS2/c1-3-7-11-9(5-1)13-15(18-11)16-14(17-13)10-6-2-4-8-12(10)19-16/h1-8,17H
InChIKeyQDTPVYDNVDCOGR-UHFFFAOYSA-N
MW279.39 g/mol
LogP5.75
Rot. Bonds

About 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 102029089) has the molecular formula C16H9NS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID102029089
Molecular FormulaC16H9NS2
Molecular Weight279.39 g/mol
Exact Mass279.02
IUPAC Name3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc2c(c1)sc1c2[nH]c2c3ccccc3sc21
InChIInChI=1S/C16H9NS2/c1-3-7-11-9(5-1)13-15(18-11)16-14(17-13)10-6-2-4-8-12(10)19-16/h1-8,17H
InChIKeyQDTPVYDNVDCOGR-UHFFFAOYSA-N
XLogP5.75
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.39
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 102029089) is 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc2c(c1)sc1c2[nH]c2c3ccccc3sc21.
What is the InChIKey of 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is QDTPVYDNVDCOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NS2/c1-3-7-11-9(5-1)13-15(18-11)16-14(17-13)10-6-2-4-8-12(10)19-16/h1-8,17H.
What are the key properties of 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 279.39 g/mol, XLogP of 5.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 102029089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).