20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene

C16H9N3S — CID 14022297

IUPAC20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
SMILESc1ccc2c(c1)sc1c2c2ccccc2n2cnnc12
InChIInChI=1S/C16H9N3S/c1-3-7-12-10(5-1)14-11-6-2-4-8-13(11)20-15(14)16-18-17-9-19(12)16/h1-9H
InChIKeyANKDPYVJSUQQPW-UHFFFAOYSA-N
MW275.34 g/mol
LogP4.25
Rot. Bonds

About 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene

20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene (PubChem CID 14022297) has the molecular formula C16H9N3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
PubChem CID14022297
Molecular FormulaC16H9N3S
Molecular Weight275.34 g/mol
Exact Mass275.05
IUPAC Name20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene
SMILESc1ccc2c(c1)sc1c2c2ccccc2n2cnnc12
InChIInChI=1S/C16H9N3S/c1-3-7-12-10(5-1)14-11-6-2-4-8-13(11)20-15(14)16-18-17-9-19(12)16/h1-9H
InChIKeyANKDPYVJSUQQPW-UHFFFAOYSA-N
XLogP4.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene with MolForge

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

Launch Full Analysis

Related Compounds

CID 58189505
CID 58189505
CID 58189553
CID 58189553
CID 58189629
CID 58189629
CID 86696267
CID 86696267
CID 57691290
CID 57691290
CID 118732798
CID 118732798
CID 164626400
CID 164626400
CID 1233931
CID 1233931
CID 118713549
CID 118713549
CID 155568195
CID 155568195
CID 117769567
CID 117769567
CID 121403199
CID 121403199

Frequently Asked Questions

What is the IUPAC name of 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The IUPAC name of 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene (CID 14022297) is 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene.
What is the SMILES notation for 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The canonical SMILES for 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene is c1ccc2c(c1)sc1c2c2ccccc2n2cnnc12.
What is the InChIKey of 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
The InChIKey is ANKDPYVJSUQQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3S/c1-3-7-12-10(5-1)14-11-6-2-4-8-13(11)20-15(14)16-18-17-9-19(12)16/h1-9H.
What are the key properties of 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene?
20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene has a molecular weight of 275.34 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-thia-3,4,6-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,4,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 14022297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).