9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C21H21NS — CID 165168182

IUPAC9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCc1ccc2c(n1)sc1c(C(C)(C)C)c(C)c3ccccc3c12
InChIInChI=1S/C21H21NS/c1-12-10-11-16-17-15-9-7-6-8-14(15)13(2)18(21(3,4)5)19(17)23-20(16)22-12/h6-11H,1-5H3
InChIKeyVEFYUWMOUIFMEJ-UHFFFAOYSA-N
MW319.47 g/mol
LogP6.52
Rot. Bonds

About 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 165168182) has the molecular formula C21H21NS and a molecular weight of 319.47 g/mol. Its IUPAC name is 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID165168182
Molecular FormulaC21H21NS
Molecular Weight319.47 g/mol
Exact Mass319.14
IUPAC Name9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCc1ccc2c(n1)sc1c(C(C)(C)C)c(C)c3ccccc3c12
InChIInChI=1S/C21H21NS/c1-12-10-11-16-17-15-9-7-6-8-14(15)13(2)18(21(3,4)5)19(17)23-20(16)22-12/h6-11H,1-5H3
InChIKeyVEFYUWMOUIFMEJ-UHFFFAOYSA-N
XLogP6.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene 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

3,6-dimethylthieno[2,3-b]pyridin-2-amine
CID 143739772
9-tert-butyl-10-methylanthracene
CID 58161441
1,4-ditert-butyl-2,3-dimethylnaphthalene
CID 163647560
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
10-methyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-5-one
CID 142528425
N-benzyl-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516728
8-(1-ethylbenzimidazol-2-yl)-2-methyl-5-phenyl-[1]benzothiolo[2,3-b]pyridine
CID 156668502
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 42647869
8-[1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 140829946
11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
CID 3000839
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135453712
5-(2-fluorophenyl)-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 20894826

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 165168182) is 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1ccc2c(n1)sc1c(C(C)(C)C)c(C)c3ccccc3c12.
What is the InChIKey of 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is VEFYUWMOUIFMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NS/c1-12-10-11-16-17-15-9-7-6-8-14(15)13(2)18(21(3,4)5)19(17)23-20(16)22-12/h6-11H,1-5H3.
What are the key properties of 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 319.47 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-8,14-dimethyl-11-thia-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 165168182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).