9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene

C17H10ClNS2 — CID 142832412

IUPAC9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene
SMILESC=CC1=NC=C2C=C(Cl)C=c3sc4ccccc4c3=C2S1
InChIInChI=1S/C17H10ClNS2/c1-2-15-19-9-10-7-11(18)8-14-16(17(10)21-15)12-5-3-4-6-13(12)20-14/h2-9H,1H2
InChIKeyRLMYDNLCYONZAE-UHFFFAOYSA-N
MW327.86 g/mol
LogP4.14
Rot. Bonds1

About 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene

9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene (PubChem CID 142832412) has the molecular formula C17H10ClNS2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene.

Molecular Properties

Compound Name9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene
PubChem CID142832412
Molecular FormulaC17H10ClNS2
Molecular Weight327.86 g/mol
Exact Mass326.99
IUPAC Name9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene
SMILESC=CC1=NC=C2C=C(Cl)C=c3sc4ccccc4c3=C2S1
InChIInChI=1S/C17H10ClNS2/c1-2-15-19-9-10-7-11(18)8-14-16(17(10)21-15)12-5-3-4-6-13(12)20-14/h2-9H,1H2
InChIKeyRLMYDNLCYONZAE-UHFFFAOYSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-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 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene?
The IUPAC name of 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene (CID 142832412) is 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene.
What is the SMILES notation for 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene?
The canonical SMILES for 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene is C=CC1=NC=C2C=C(Cl)C=c3sc4ccccc4c3=C2S1.
What is the InChIKey of 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene?
The InChIKey is RLMYDNLCYONZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNS2/c1-2-15-19-9-10-7-11(18)8-14-16(17(10)21-15)12-5-3-4-6-13(12)20-14/h2-9H,1H2.
What are the key properties of 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene?
9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene has a molecular weight of 327.86 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-ethenyl-3,12-dithia-5-azatetracyclo[9.7.0.02,7.013,18]octadeca-1,4,6,8,10,13,15,17-octaene is sourced from PubChem (CID 142832412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).