2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole

C26H18F3N3O3S2 — CID 159108585

IUPAC2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole
SMILESCOc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1nccc2cc(S(=O)(=O)Cc3nncs3)ccc12
InChIInChI=1S/C26H18F3N3O3S2/c1-35-23-8-5-17(16-3-2-4-19(11-16)26(27,28)29)13-22(23)25-21-7-6-20(12-18(21)9-10-30-25)37(33,34)14-24-32-31-15-36-24/h2-13,15H,14H2,1H3
InChIKeyKEEVZPNETBNOMZ-UHFFFAOYSA-N
MW541.58 g/mol
LogP6.42
Rot. Bonds6

About 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole

2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 159108585) has the molecular formula C26H18F3N3O3S2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole
PubChem CID159108585
Molecular FormulaC26H18F3N3O3S2
Molecular Weight541.58 g/mol
Exact Mass541.07
IUPAC Name2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole
SMILESCOc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1nccc2cc(S(=O)(=O)Cc3nncs3)ccc12
InChIInChI=1S/C26H18F3N3O3S2/c1-35-23-8-5-17(16-3-2-4-19(11-16)26(27,28)29)13-22(23)25-21-7-6-20(12-18(21)9-10-30-25)37(33,34)14-24-32-31-15-36-24/h2-13,15H,14H2,1H3
InChIKeyKEEVZPNETBNOMZ-UHFFFAOYSA-N
XLogP6.42
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 71585532
CID 71585532
CID 71585637
CID 71585637
CID 86687611
CID 86687611
CID 86687613
CID 86687613
CID 86687638
CID 86687638
CID 86687639
CID 86687639
CID 89614082
CID 89614082
CID 89614318
CID 89614318
CID 89614340
CID 89614340
CID 89614390
CID 89614390
CID 89614462
CID 89614462
CID 89614724
CID 89614724

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole (CID 159108585) is 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole is COc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1nccc2cc(S(=O)(=O)Cc3nncs3)ccc12.
What is the InChIKey of 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is KEEVZPNETBNOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3S2/c1-35-23-8-5-17(16-3-2-4-19(11-16)26(27,28)29)13-22(23)25-21-7-6-20(12-18(21)9-10-30-25)37(33,34)14-24-32-31-15-36-24/h2-13,15H,14H2,1H3.
What are the key properties of 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole?
2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 541.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-methoxy-5-[3-(trifluoromethyl)phenyl]phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 159108585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).