[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

C22H17F3O3S2 — CID 146163318

IUPAC[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3S2/c1-28-14-10-8-13(9-11-14)19(26)18-20(27)15-5-2-3-6-16(15)30-21(18,22(23,24)25)17-7-4-12-29-17/h2-12,18,20,27H,1H3/t18-,20+,21-/m1/s1
InChIKeyCAVINTNVLMFEMZ-HLAWJBBLSA-N
MW450.50 g/mol
LogP5.85
Rot. Bonds4

About [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163318) has the molecular formula C22H17F3O3S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163318
Molecular FormulaC22H17F3O3S2
Molecular Weight450.50 g/mol
Exact Mass450.06
IUPAC Name[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2cccs2)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3S2/c1-28-14-10-8-13(9-11-14)19(26)18-20(27)15-5-2-3-6-16(15)30-21(18,22(23,24)25)17-7-4-12-29-17/h2-12,18,20,27H,1H3/t18-,20+,21-/m1/s1
InChIKeyCAVINTNVLMFEMZ-HLAWJBBLSA-N
XLogP5.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(Difluoromethoxy)phenyl]-(3-hydroxy-1-benzothiophen-2-yl)methanone
CID 135872957
3-(2-Fluorophenyl)-3-(4-methoxyphenyl)-1-thiophen-2-ylpropan-1-one
CID 139262387
[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163300
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163307
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone
CID 146163309
[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163312
[(2S,3S,4R)-4-hydroxy-2-(3-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163313
[(2S,3S,4R)-2-(4-chlorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163314
[(2S,3S,4R)-2-(4-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163315
[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163316
[(2S,3S,4R)-4-hydroxy-2-(4-methoxyphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163317
[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163319

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163318) is [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2cccs2)C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is CAVINTNVLMFEMZ-HLAWJBBLSA-N. The full InChI is InChI=1S/C22H17F3O3S2/c1-28-14-10-8-13(9-11-14)19(26)18-20(27)15-5-2-3-6-16(15)30-21(18,22(23,24)25)17-7-4-12-29-17/h2-12,18,20,27H,1H3/t18-,20+,21-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 450.50 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).