[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone

C26H17F3N2O3S2 — CID 139404083

IUPAC[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
SMILESCc1cc(OC(F)(F)F)ccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)cs2)cc1
InChIInChI=1S/C26H17F3N2O3S2/c1-13-10-17(34-26(27,28)29)7-9-18(13)23(33)24-22(19-8-6-16(32)11-20(19)36-24)14-2-4-15(5-3-14)25-31-21(30)12-35-25/h2-12,32H,30H2,1H3
InChIKeyXGVRFSWTCGYJEG-UHFFFAOYSA-N
MW526.56 g/mol
LogP7.42
Rot. Bonds5

About [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone

[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone (PubChem CID 139404083) has the molecular formula C26H17F3N2O3S2 and a molecular weight of 526.56 g/mol. Its IUPAC name is [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
PubChem CID139404083
Molecular FormulaC26H17F3N2O3S2
Molecular Weight526.56 g/mol
Exact Mass526.06
IUPAC Name[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
SMILESCc1cc(OC(F)(F)F)ccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)cs2)cc1
InChIInChI=1S/C26H17F3N2O3S2/c1-13-10-17(34-26(27,28)29)7-9-18(13)23(33)24-22(19-8-6-16(32)11-20(19)36-24)14-2-4-15(5-3-14)25-31-21(30)12-35-25/h2-12,32H,30H2,1H3
InChIKeyXGVRFSWTCGYJEG-UHFFFAOYSA-N
XLogP7.42
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 139403913
(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403968
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate
CID 161155359
(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403893
(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
CID 139403980
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
CID 139403970
[6-hydroxy-3-(2-methylphenyl)-1-benzothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 67599570
[3-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 139404105
2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-6-ol
CID 146526475
[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
CID 159332548
[6-hydroxy-3-[4-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 140896393
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone (CID 139404083) is [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone is Cc1cc(OC(F)(F)F)ccc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)cs2)cc1.
What is the InChIKey of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is XGVRFSWTCGYJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O3S2/c1-13-10-17(34-26(27,28)29)7-9-18(13)23(33)24-22(19-8-6-16(32)11-20(19)36-24)14-2-4-15(5-3-14)25-31-21(30)12-35-25/h2-12,32H,30H2,1H3.
What are the key properties of [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone?
[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 526.56 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-[2-methyl-4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 139404083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).