6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline

C29H23NS — CID 167354335

IUPAC6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
SMILESCC(C)(C)c1cc(-c2nc3ccccc3c3c2sc2ccccc23)cc2ccccc12
InChIInChI=1S/C29H23NS/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-28-26(21-12-6-8-14-24(21)30-27)22-13-7-9-15-25(22)31-28/h4-17H,1-3H3
InChIKeyUBLHNTYXVUVKKW-UHFFFAOYSA-N
MW417.58 g/mol
LogP8.72
Rot. Bonds1

About 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline

6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline (PubChem CID 167354335) has the molecular formula C29H23NS and a molecular weight of 417.58 g/mol. Its IUPAC name is 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
PubChem CID167354335
Molecular FormulaC29H23NS
Molecular Weight417.58 g/mol
Exact Mass417.16
IUPAC Name6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
SMILESCC(C)(C)c1cc(-c2nc3ccccc3c3c2sc2ccccc23)cc2ccccc12
InChIInChI=1S/C29H23NS/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-28-26(21-12-6-8-14-24(21)30-27)22-13-7-9-15-25(22)31-28/h4-17H,1-3H3
InChIKeyUBLHNTYXVUVKKW-UHFFFAOYSA-N
XLogP8.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-(4-tert-butylnaphthalen-2-yl)-8-propan-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 167354676
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
CID 156665312
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
4-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylfuro[3,2-c]quinoline
CID 166570041
4-([1]benzothiolo[2,3-c]quinolin-6-yl)benzonitrile
CID 167354939
6-dibenzofuran-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 171407347
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
2-(4-tert-butylnaphthalen-2-yl)-4,5-dimethylquinoline
CID 134387972
6-(2,3,4,5-tetramethylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 167354777
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129085986

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline (CID 167354335) is 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline is CC(C)(C)c1cc(-c2nc3ccccc3c3c2sc2ccccc23)cc2ccccc12.
What is the InChIKey of 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is UBLHNTYXVUVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NS/c1-29(2,3)23-17-19(16-18-10-4-5-11-20(18)23)27-28-26(21-12-6-8-14-24(21)30-27)22-13-7-9-15-25(22)31-28/h4-17H,1-3H3.
What are the key properties of 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline?
6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 417.58 g/mol, XLogP of 8.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 167354335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).