1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C32H32F3NS — CID 154599489

IUPAC1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C32H32F3NS/c1-6-31(5,7-2)26-18-22(17-21-10-8-9-11-23(21)26)28-29-25(14-15-36-28)24-13-12-20(16-27(24)37-29)19-30(3,4)32(33,34)35/h8-18H,6-7,19H2,1-5H3
InChIKeyCOQGWMQOPFLREA-UHFFFAOYSA-N
MW519.68 g/mol
LogP10.48
Rot. Bonds6

About 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 154599489) has the molecular formula C32H32F3NS and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID154599489
Molecular FormulaC32H32F3NS
Molecular Weight519.68 g/mol
Exact Mass519.22
IUPAC Name1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12
InChIInChI=1S/C32H32F3NS/c1-6-31(5,7-2)26-18-22(17-21-10-8-9-11-23(21)26)28-29-25(14-15-36-28)24-13-12-20(16-27(24)37-29)19-30(3,4)32(33,34)35/h8-18H,6-7,19H2,1-5H3
InChIKeyCOQGWMQOPFLREA-UHFFFAOYSA-N
XLogP10.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine 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

Thiaellipticine
CID 273956
[1]Benzothieno[3,2-h]isoquinoline
CID 278923
1,5-Dimethyl(1)benzothieno(2,3-g)isoquinoline
CID 278065
2-[3-(Difluoromethyl)-1-benzothiophen-2-yl]pyridine
CID 46228237
2-N-Methyl-6-thiaellipticinum iodide
CID 367888
[1]Benzothieno[2,3-g]isoquinoline
CID 277441
2-[3-(Trifluoromethylsulfanyl)naphthalen-2-yl]pyridine
CID 102340099
[1]Benzothieno[2,3-c]naphtho[1,2-f]quinoline
CID 1779953
1-(1-Benzothiophen-2-yl)isoquinoline
CID 251368
2-(Dibenzo[b,d]thiophen-4-yl)pyridine
CID 59245852
2-Phenyl-3-azadibenzothiophene
CID 66688052
Pyridyldibenzothiophene
CID 66700387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 154599489) is 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is CCC(C)(CC)c1cc(-c2nccc3c2sc2cc(CC(C)(C)C(F)(F)F)ccc23)cc2ccccc12.
What is the InChIKey of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is COQGWMQOPFLREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NS/c1-6-31(5,7-2)26-18-22(17-21-10-8-9-11-23(21)26)28-29-25(14-15-36-28)24-13-12-20(16-27(24)37-29)19-30(3,4)32(33,34)35/h8-18H,6-7,19H2,1-5H3.
What are the key properties of 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?
1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 519.68 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpentan-3-yl)naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 154599489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).