1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine

C31H33NS — CID 154599505

IUPAC1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)c1cccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C31H33NS/c1-7-31(6,8-2)25-15-11-14-23-24-16-17-32-27(29(24)33-28(23)25)21-18-20-12-9-10-13-22(20)26(19-21)30(3,4)5/h9-19H,7-8H2,1-6H3
InChIKeyVOOVEUOLTDVJPQ-UHFFFAOYSA-N
MW451.68 g/mol
LogP9.64
Rot. Bonds4

About 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 154599505) has the molecular formula C31H33NS and a molecular weight of 451.68 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID154599505
Molecular FormulaC31H33NS
Molecular Weight451.68 g/mol
Exact Mass451.23
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCCC(C)(CC)c1cccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C31H33NS/c1-7-31(6,8-2)25-15-11-14-23-24-16-17-32-27(29(24)33-28(23)25)21-18-20-12-9-10-13-22(20)26(19-21)30(3,4)5/h9-19H,7-8H2,1-6H3
InChIKeyVOOVEUOLTDVJPQ-UHFFFAOYSA-N
XLogP9.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
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
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-ethyl-diphenylsilane
CID 170660272
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
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
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391
1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 172542880
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-methyl-diphenylsilane
CID 170566810

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine (CID 154599505) is 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine is CCC(C)(CC)c1cccc2c1sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is VOOVEUOLTDVJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NS/c1-7-31(6,8-2)25-15-11-14-23-24-16-17-32-27(29(24)33-28(23)25)21-18-20-12-9-10-13-22(20)26(19-21)30(3,4)5/h9-19H,7-8H2,1-6H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 451.68 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-8-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 154599505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).