25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C23H13NS — CID 640643

IUPAC25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESc1ccc2c(c1)ncc1sc3c4ccccc4c4ccccc4c3c12
InChIInChI=1S/C23H13NS/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)23-22(16)21-18-11-5-6-12-19(18)24-13-20(21)25-23/h1-13H
InChIKeyURNWQEXLIRSXJE-UHFFFAOYSA-N
MW335.43 g/mol
LogP6.91
Rot. Bonds

About 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 640643) has the molecular formula C23H13NS and a molecular weight of 335.43 g/mol. Its IUPAC name is 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID640643
Molecular FormulaC23H13NS
Molecular Weight335.43 g/mol
Exact Mass335.08
IUPAC Name25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESc1ccc2c(c1)ncc1sc3c4ccccc4c4ccccc4c3c12
InChIInChI=1S/C23H13NS/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)23-22(16)21-18-11-5-6-12-19(18)24-13-20(21)25-23/h1-13H
InChIKeyURNWQEXLIRSXJE-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 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 640643) is 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is c1ccc2c(c1)ncc1sc3c4ccccc4c4ccccc4c3c12.
What is the InChIKey of 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is URNWQEXLIRSXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NS/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)23-22(16)21-18-11-5-6-12-19(18)24-13-20(21)25-23/h1-13H.
What are the key properties of 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-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 25-thia-22-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 640643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).