6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

C33H29F3N2OS — CID 156665402

IUPAC6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)csc23)cc2ccccc12
InChIInChI=1S/C33H29F3N2OS/c1-31(2,3)25-15-21(14-19-8-6-7-9-22(19)25)29-30-23(12-13-37-29)24(18-40-30)20-10-11-26-27(16-20)39-28(38-26)17-32(4,5)33(34,35)36/h6-16,18H,17H2,1-5H3
InChIKeyFYJFWRWCMYFXSO-UHFFFAOYSA-N
MW558.67 g/mol
LogP10.35
Rot. Bonds4

About 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole

6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (PubChem CID 156665402) has the molecular formula C33H29F3N2OS and a molecular weight of 558.67 g/mol. Its IUPAC name is 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
PubChem CID156665402
Molecular FormulaC33H29F3N2OS
Molecular Weight558.67 g/mol
Exact Mass558.20
IUPAC Name6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(-c2nccc3c(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)csc23)cc2ccccc12
InChIInChI=1S/C33H29F3N2OS/c1-31(2,3)25-15-21(14-19-8-6-7-9-22(19)25)29-30-23(12-13-37-29)24(18-40-30)20-10-11-26-27(16-20)39-28(38-26)17-32(4,5)33(34,35)36/h6-16,18H,17H2,1-5H3
InChIKeyFYJFWRWCMYFXSO-UHFFFAOYSA-N
XLogP10.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
2-(3-Ethylsulfanylpyridin-2-yl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 90338146
2-(3-Ethylsulfanylpyridin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 90338169
2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
CID 134179936
2-(6-ethylsulfanyl-3-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
CID 134180195
2-(3-Ethylsulfonyl-2-pyridinyl)-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazole
CID 141627066
Ethane;2-[3-[(4-methylphenyl)methylsulfanyl]-4-pyridinyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 144164385
1-[4-Ethylsulfonyl-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
CID 154691053
1-[4-Ethylsulfonyl-3-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]isoquinolin-7-yl]cyclopropane-1-carbonitrile
CID 154691062
6-[2-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 156221497
5-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665272
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665274

Frequently Asked Questions

What is the IUPAC name of 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The IUPAC name of 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole (CID 156665402) is 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole.
What is the SMILES notation for 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The canonical SMILES for 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is CC(C)(C)c1cc(-c2nccc3c(-c4ccc5nc(CC(C)(C)C(F)(F)F)oc5c4)csc23)cc2ccccc12.
What is the InChIKey of 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
The InChIKey is FYJFWRWCMYFXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2OS/c1-31(2,3)25-15-21(14-19-8-6-7-9-22(19)25)29-30-23(12-13-37-29)24(18-40-30)20-10-11-26-27(16-20)39-28(38-26)17-32(4,5)33(34,35)36/h6-16,18H,17H2,1-5H3.
What are the key properties of 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole?
6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole has a molecular weight of 558.67 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridin-3-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole is sourced from PubChem (CID 156665402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).