2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile

C18H8N4OS — CID 23911807

IUPAC2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile
SMILESN#Cc1c2nc3ccccc3nc2c(=O)n2c1sc1ccccc12
InChIInChI=1S/C18H8N4OS/c19-9-10-15-16(21-12-6-2-1-5-11(12)20-15)17(23)22-13-7-3-4-8-14(13)24-18(10)22/h1-8H
InChIKeyAJSBEBXIWNASRF-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.48
Rot. Bonds

About 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile

2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile (PubChem CID 23911807) has the molecular formula C18H8N4OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile.

Molecular Properties

Compound Name2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile
PubChem CID23911807
Molecular FormulaC18H8N4OS
Molecular Weight328.36 g/mol
Exact Mass328.04
IUPAC Name2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile
SMILESN#Cc1c2nc3ccccc3nc2c(=O)n2c1sc1ccccc12
InChIInChI=1S/C18H8N4OS/c19-9-10-15-16(21-12-6-2-1-5-11(12)20-15)17(23)22-13-7-3-4-8-14(13)24-18(10)22/h1-8H
InChIKeyAJSBEBXIWNASRF-UHFFFAOYSA-N
XLogP3.48
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile?
The IUPAC name of 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile (CID 23911807) is 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile.
What is the SMILES notation for 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile?
The canonical SMILES for 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile is N#Cc1c2nc3ccccc3nc2c(=O)n2c1sc1ccccc12.
What is the InChIKey of 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile?
The InChIKey is AJSBEBXIWNASRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4OS/c19-9-10-15-16(21-12-6-2-1-5-11(12)20-15)17(23)22-13-7-3-4-8-14(13)24-18(10)22/h1-8H.
What are the key properties of 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile?
2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile has a molecular weight of 328.36 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-10-thia-3,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-12-carbonitrile is sourced from PubChem (CID 23911807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).