26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene

C24H13N3S — CID 163503873

IUPAC26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
SMILESc1ccc2c(c1)nc1c3ccncc3c3cc4c(cc3n21)sc1ccccc14
InChIInChI=1S/C24H13N3S/c1-4-8-22-14(5-1)17-11-16-18-13-25-10-9-15(18)24-26-19-6-2-3-7-20(19)27(24)21(16)12-23(17)28-22/h1-13H
InChIKeyACZYPHMMQSEPNM-UHFFFAOYSA-N
MW375.46 g/mol
LogP6.56
Rot. Bonds

About 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene

26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene (PubChem CID 163503873) has the molecular formula C24H13N3S and a molecular weight of 375.46 g/mol. Its IUPAC name is 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene.

Molecular Properties

Compound Name26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
PubChem CID163503873
Molecular FormulaC24H13N3S
Molecular Weight375.46 g/mol
Exact Mass375.08
IUPAC Name26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
SMILESc1ccc2c(c1)nc1c3ccncc3c3cc4c(cc3n21)sc1ccccc14
InChIInChI=1S/C24H13N3S/c1-4-8-22-14(5-1)17-11-16-18-13-25-10-9-15(18)24-26-19-6-2-3-7-20(19)27(24)21(16)12-23(17)28-22/h1-13H
InChIKeyACZYPHMMQSEPNM-UHFFFAOYSA-N
XLogP6.56
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene 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

30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503874
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
26-phenyl-2,9,14,26-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163472926
17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
20-oxa-27-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956676
5-dibenzothiophen-2-ylbenzimidazolo[2,1-a][2,7]naphthyridine
CID 71108880
20-phenyl-2,9,13,20-tetrazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11(16),12,14,18,21,23,25,27-tridecaene
CID 163695553
10-phenyl-27-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene;10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene;14-phenyl-27-thia-2,9,14-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 159420328
3,10,13,20,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17(22),18,20,24,26,28-tetradecaene
CID 138474717
10-phenyl-33-thia-10,15,22-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 140956749
4-oxa-33-thia-16,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956443

Frequently Asked Questions

What is the IUPAC name of 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?
The IUPAC name of 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene (CID 163503873) is 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene.
What is the SMILES notation for 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?
The canonical SMILES for 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene is c1ccc2c(c1)nc1c3ccncc3c3cc4c(cc3n21)sc1ccccc14.
What is the InChIKey of 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?
The InChIKey is ACZYPHMMQSEPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3S/c1-4-8-22-14(5-1)17-11-16-18-13-25-10-9-15(18)24-26-19-6-2-3-7-20(19)27(24)21(16)12-23(17)28-22/h1-13H.
What are the key properties of 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene?
26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene has a molecular weight of 375.46 g/mol, XLogP of 6.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene is sourced from PubChem (CID 163503873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).