7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline

C28H22F6N2S — CID 164733688

IUPAC7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline
SMILESCc1cc(C)cc(-c2ncnc3c(C(F)(F)F)c4c(ccc5sc(CC(C)(C)C(F)(F)F)cc54)cc23)c1
InChIInChI=1S/C28H22F6N2S/c1-14-7-15(2)9-17(8-14)24-20-10-16-5-6-21-19(11-18(37-21)12-26(3,4)28(32,33)34)22(16)23(27(29,30)31)25(20)36-13-35-24/h5-11,13H,12H2,1-4H3
InChIKeyNLPKXNXXHHDSGE-UHFFFAOYSA-N
MW532.55 g/mol
LogP9.43
Rot. Bonds3

About 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline

7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline (PubChem CID 164733688) has the molecular formula C28H22F6N2S and a molecular weight of 532.55 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline
PubChem CID164733688
Molecular FormulaC28H22F6N2S
Molecular Weight532.55 g/mol
Exact Mass532.14
IUPAC Name7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline
SMILESCc1cc(C)cc(-c2ncnc3c(C(F)(F)F)c4c(ccc5sc(CC(C)(C)C(F)(F)F)cc54)cc23)c1
InChIInChI=1S/C28H22F6N2S/c1-14-7-15(2)9-17(8-14)24-20-10-16-5-6-21-19(11-18(37-21)12-26(3,4)28(32,33)34)22(16)23(27(29,30)31)25(20)36-13-35-24/h5-11,13H,12H2,1-4H3
InChIKeyNLPKXNXXHHDSGE-UHFFFAOYSA-N
XLogP9.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[3,2-d]pyrimidine
CID 160746379
4-(3,5-dimethylphenyl)-8,10-dimethylpyrido[4,3-h]quinazoline
CID 162692975
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
2-(3,5-dimethylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline
CID 138464235
7-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-6-(2,3,5-trimethylphenyl)-[1]benzothiolo[5,4-f]isoquinolin-7-ium
CID 166015632
10-chloro-4-(3,5-dimethylphenyl)benzo[h]quinazoline
CID 150583315
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168816732
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,8-pentamethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678824
1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline
CID 155162146

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline?
The IUPAC name of 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline (CID 164733688) is 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline.
What is the SMILES notation for 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline?
The canonical SMILES for 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline is Cc1cc(C)cc(-c2ncnc3c(C(F)(F)F)c4c(ccc5sc(CC(C)(C)C(F)(F)F)cc54)cc23)c1.
What is the InChIKey of 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline?
The InChIKey is NLPKXNXXHHDSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2S/c1-14-7-15(2)9-17(8-14)24-20-10-16-5-6-21-19(11-18(37-21)12-26(3,4)28(32,33)34)22(16)23(27(29,30)31)25(20)36-13-35-24/h5-11,13H,12H2,1-4H3.
What are the key properties of 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline?
7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline has a molecular weight of 532.55 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-(trifluoromethyl)-[1]benzothiolo[5,4-g]quinazoline is sourced from PubChem (CID 164733688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).