7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile

C27H21FN2S — CID 177073375

IUPAC7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
SMILESCC(C)(C)Cc1ccc2c(c1)sc1c(-c3cc(F)c4ccccc4c3)ncc(C#N)c12
InChIInChI=1S/C27H21FN2S/c1-27(2,3)13-16-8-9-21-23(10-16)31-26-24(21)19(14-29)15-30-25(26)18-11-17-6-4-5-7-20(17)22(28)12-18/h4-12,15H,13H2,1-3H3
InChIKeyOWZUXXLEWMCVFG-UHFFFAOYSA-N
MW424.54 g/mol
LogP7.87
Rot. Bonds2

About 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile

7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile (PubChem CID 177073375) has the molecular formula C27H21FN2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
PubChem CID177073375
Molecular FormulaC27H21FN2S
Molecular Weight424.54 g/mol
Exact Mass424.14
IUPAC Name7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
SMILESCC(C)(C)Cc1ccc2c(c1)sc1c(-c3cc(F)c4ccccc4c3)ncc(C#N)c12
InChIInChI=1S/C27H21FN2S/c1-27(2,3)13-16-8-9-21-23(10-16)31-26-24(21)19(14-29)15-30-25(26)18-11-17-6-4-5-7-20(17)22(28)12-18/h4-12,15H,13H2,1-3H3
InChIKeyOWZUXXLEWMCVFG-UHFFFAOYSA-N
XLogP7.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
[6-[7-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-2-methylquinolin-8-yl]-trimethylsilane
CID 177286090
6-(4-tert-butylnaphthalen-2-yl)-4-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-5-yl]pyridine-3-carbonitrile
CID 164796395
[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176623417
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
3-(6-fluoro-8-methylbenzo[f]isoquinolin-4-yl)naphthalene-1-carbonitrile
CID 177293422
6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-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 177073361
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile
CID 59198467
4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
CID 164932074
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-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 164783128
[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176855323

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile (CID 177073375) is 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile is CC(C)(C)Cc1ccc2c(c1)sc1c(-c3cc(F)c4ccccc4c3)ncc(C#N)c12.
What is the InChIKey of 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
The InChIKey is OWZUXXLEWMCVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2S/c1-27(2,3)13-16-8-9-21-23(10-16)31-26-24(21)19(14-29)15-30-25(26)18-11-17-6-4-5-7-20(17)22(28)12-18/h4-12,15H,13H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile?
7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile has a molecular weight of 424.54 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile is sourced from PubChem (CID 177073375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).