4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C28H29NOS — CID 170545599

IUPAC4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCC(C)(C)Cc1cc(-c2nccc3c2sc2cc(C(C)(C)C)oc23)cc2ccccc12
InChIInChI=1S/C28H29NOS/c1-27(2,3)16-19-14-18(13-17-9-7-8-10-20(17)19)24-26-21(11-12-29-24)25-22(31-26)15-23(30-25)28(4,5)6/h7-15H,16H2,1-6H3
InChIKeySWTSQXZFHFHYRG-UHFFFAOYSA-N
MW427.61 g/mol
LogP8.75
Rot. Bonds2

About 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 170545599) has the molecular formula C28H29NOS and a molecular weight of 427.61 g/mol. Its IUPAC name is 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID170545599
Molecular FormulaC28H29NOS
Molecular Weight427.61 g/mol
Exact Mass427.20
IUPAC Name4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESCC(C)(C)Cc1cc(-c2nccc3c2sc2cc(C(C)(C)C)oc23)cc2ccccc12
InChIInChI=1S/C28H29NOS/c1-27(2,3)16-19-14-18(13-17-9-7-8-10-20(17)19)24-26-21(11-12-29-24)25-22(31-26)15-23(30-25)28(4,5)6/h7-15H,16H2,1-6H3
InChIKeySWTSQXZFHFHYRG-UHFFFAOYSA-N
XLogP8.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene 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

6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
CID 156667246
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 154599505
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 163843859
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-ethyl-diphenylsilane
CID 170660272
1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 172542880
8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155643320
7-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-ylthieno[2,3-c]pyridine
CID 163485977
1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599448

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 170545599) is 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is CC(C)(C)Cc1cc(-c2nccc3c2sc2cc(C(C)(C)C)oc23)cc2ccccc12.
What is the InChIKey of 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is SWTSQXZFHFHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NOS/c1-27(2,3)16-19-14-18(13-17-9-7-8-10-20(17)19)24-26-21(11-12-29-24)25-22(31-26)15-23(30-25)28(4,5)6/h7-15H,16H2,1-6H3.
What are the key properties of 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 427.61 g/mol, XLogP of 8.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-9-[4-(2,2-dimethylpropyl)naphthalen-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 170545599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).