9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene

C24H13N3S — CID 11740189

IUPAC9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene
SMILESc1ccc2c(c1)ccc1c2ccc2c3c4ccccc4sc3c3nncn3c12
InChIInChI=1S/C24H13N3S/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-21-18-7-3-4-8-20(18)28-23(21)24-26-25-13-27(24)22(17)19/h1-13H
InChIKeyFHRCYVXHESRWDN-UHFFFAOYSA-N
MW375.46 g/mol
LogP6.56
Rot. Bonds

About 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene

9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene (PubChem CID 11740189) has the molecular formula C24H13N3S and a molecular weight of 375.46 g/mol. Its IUPAC name is 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene.

Molecular Properties

Compound Name9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene
PubChem CID11740189
Molecular FormulaC24H13N3S
Molecular Weight375.46 g/mol
Exact Mass375.08
IUPAC Name9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene
SMILESc1ccc2c(c1)ccc1c2ccc2c3c4ccccc4sc3c3nncn3c12
InChIInChI=1S/C24H13N3S/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-21-18-7-3-4-8-20(18)28-23(21)24-26-25-13-27(24)22(17)19/h1-13H
InChIKeyFHRCYVXHESRWDN-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 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),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

3-(2-Amino-1-benzothiophen-6-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 121403199
5,8,9-Trifluoro[1]benzothieno[2,3-c][1,2,4]triazolo[4,3-a]quinoline
CID 1217403
2-[3-Benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 88896510
4,5-Bis(2,5-dimethylthiophen-3-yl)[1,2,4]triazolo-[4,3-a]quinoline
CID 129743465
5-Fluorothieno[3',2':4,5]thieno[2,3-c][1,2,4]triazolo[4,3-a]quinoline
CID 171987112
5,8-Difluoro[1]benzothieno[2,3-c][1,2,4]triazolo[4,3-a]quinoline
CID 171987139
Thieno[3',2':4,5]thieno[2,3-c][1,2,4]triazolo[4,3-a]quinoline
CID 10016581
18-Thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene
CID 10571516
6,8-Dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
CID 10762415
6,8-Dithia-11,12,13,14-tetrazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
CID 10809931
[1]Benzothieno[2,3-c][1,2,4]triazolo[4,3-a]quinoline
CID 14022297
2-(1-Benzothiophen-2-yl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 47082812

Frequently Asked Questions

What is the IUPAC name of 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene?
The IUPAC name of 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene (CID 11740189) is 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene.
What is the SMILES notation for 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene?
The canonical SMILES for 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene is c1ccc2c(c1)ccc1c2ccc2c3c4ccccc4sc3c3nncn3c12.
What is the InChIKey of 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene?
The InChIKey is FHRCYVXHESRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3S/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-21-18-7-3-4-8-20(18)28-23(21)24-26-25-13-27(24)22(17)19/h1-13H.
What are the key properties of 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene?
9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),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 9-thia-12,13,15-triazaheptacyclo[14.12.0.02,10.03,8.011,15.017,26.020,25]octacosa-1(16),2(10),3,5,7,11,13,17(26),18,20,22,24,27-tridecaene is sourced from PubChem (CID 11740189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).