18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene

C23H13NS — CID 639273

IUPAC18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene
SMILESc1ccc2c(c1)ccc1c2ccc2ncc3sc4ccccc4c3c21
InChIInChI=1S/C23H13NS/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-22(17)23-18-7-3-4-8-20(18)25-21(23)13-24-19/h1-13H
InChIKeyZOAOPMJWHVENJG-UHFFFAOYSA-N
MW335.43 g/mol
LogP6.91
Rot. Bonds

About 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene

18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene (PubChem CID 639273) has the molecular formula C23H13NS and a molecular weight of 335.43 g/mol. Its IUPAC name is 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene.

Molecular Properties

Compound Name18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene
PubChem CID639273
Molecular FormulaC23H13NS
Molecular Weight335.43 g/mol
Exact Mass335.08
IUPAC Name18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene
SMILESc1ccc2c(c1)ccc1c2ccc2ncc3sc4ccccc4c3c21
InChIInChI=1S/C23H13NS/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-22(17)23-18-7-3-4-8-20(18)25-21(23)13-24-19/h1-13H
InChIKeyZOAOPMJWHVENJG-UHFFFAOYSA-N
XLogP6.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene?
The IUPAC name of 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene (CID 639273) is 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene.
What is the SMILES notation for 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene?
The canonical SMILES for 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene is c1ccc2c(c1)ccc1c2ccc2ncc3sc4ccccc4c3c21.
What is the InChIKey of 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene?
The InChIKey is ZOAOPMJWHVENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NS/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-22(17)23-18-7-3-4-8-20(18)25-21(23)13-24-19/h1-13H.
What are the key properties of 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene?
18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene has a molecular weight of 335.43 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-thia-15-azahexacyclo[12.11.0.02,11.05,10.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene is sourced from PubChem (CID 639273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).