1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine

C34H30FNS — CID 168736875

IUPAC1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)c(-c2ccc3c(sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc43)c2F)c(C)c1
InChIInChI=1S/C34H30FNS/c1-19-15-20(2)29(21(3)16-19)27-12-11-25-26-13-14-36-31(33(26)37-32(25)30(27)35)23-17-22-9-7-8-10-24(22)28(18-23)34(4,5)6/h7-18H,1-6H3
InChIKeyRYPADMITCFITDC-UHFFFAOYSA-N
MW503.69 g/mol
LogP10.30
Rot. Bonds2

About 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 168736875) has the molecular formula C34H30FNS and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID168736875
Molecular FormulaC34H30FNS
Molecular Weight503.69 g/mol
Exact Mass503.21
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)c(-c2ccc3c(sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc43)c2F)c(C)c1
InChIInChI=1S/C34H30FNS/c1-19-15-20(2)29(21(3)16-19)27-12-11-25-26-13-14-36-31(33(26)37-32(25)30(27)35)23-17-22-9-7-8-10-24(22)28(18-23)34(4,5)6/h7-18H,1-6H3
InChIKeyRYPADMITCFITDC-UHFFFAOYSA-N
XLogP10.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
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
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)-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
[1-(4-tert-butyl-6-methylnaphthalen-2-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylgermane
CID 171746672
[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-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine
CID 171578743
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexyl]-8-methyl-[1]benzothiolo[2,3-c]pyridine
CID 169302104

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 168736875) is 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(C)c(-c2ccc3c(sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc43)c2F)c(C)c1.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is RYPADMITCFITDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FNS/c1-19-15-20(2)29(21(3)16-19)27-12-11-25-26-13-14-36-31(33(26)37-32(25)30(27)35)23-17-22-9-7-8-10-24(22)28(18-23)34(4,5)6/h7-18H,1-6H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine?
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 503.69 g/mol, XLogP of 10.30, 2 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-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 168736875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).