1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine

C26H23NS — CID 168852902

IUPAC1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C26H23NS/c1-16-9-10-20-21-11-12-27-24(25(21)28-23(20)13-16)18-14-17-7-5-6-8-19(17)22(15-18)26(2,3)4/h5-15H,1-4H3
InChIKeyKSQSFICTGGBLLG-UHFFFAOYSA-N
MW381.54 g/mol
LogP7.88
Rot. Bonds1

About 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168852902) has the molecular formula C26H23NS and a molecular weight of 381.54 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
PubChem CID168852902
Molecular FormulaC26H23NS
Molecular Weight381.54 g/mol
Exact Mass381.16
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
SMILESCc1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12
InChIInChI=1S/C26H23NS/c1-16-9-10-20-21-11-12-27-24(25(21)28-23(20)13-16)18-14-17-7-5-6-8-19(17)22(15-18)26(2,3)4/h5-15H,1-4H3
InChIKeyKSQSFICTGGBLLG-UHFFFAOYSA-N
XLogP7.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridine
CID 171764358
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 172542880
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
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-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
[1-(4-tert-butyl-6-methylnaphthalen-2-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylgermane
CID 171746672
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-methylthieno[2,3-c]pyridin-2-yl]-triphenylsilane
CID 170566811
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-methyl-diphenylsilane
CID 170566810
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-ethyl-diphenylsilane
CID 170660272

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine (CID 168852902) is 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine is Cc1ccc2c(c1)sc1c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is KSQSFICTGGBLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NS/c1-16-9-10-20-21-11-12-27-24(25(21)28-23(20)13-16)18-14-17-7-5-6-8-19(17)22(15-18)26(2,3)4/h5-15H,1-4H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 381.54 g/mol, XLogP of 7.88, 1 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)-7-methyl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168852902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).