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

C28H21F3O3S — CID 146163319

IUPAC[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C28H21F3O3S/c1-34-21-14-11-18(12-15-21)25(32)24-26(33)22-8-4-5-9-23(22)35-27(24,28(29,30)31)20-13-10-17-6-2-3-7-19(17)16-20/h2-16,24,26,33H,1H3/t24-,26+,27-/m1/s1
InChIKeyFNGSSRZEPVBYIO-FXVJXKIMSA-N
MW494.53 g/mol
LogP6.94
Rot. Bonds4

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

[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163319) has the molecular formula C28H21F3O3S and a molecular weight of 494.53 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163319
Molecular FormulaC28H21F3O3S
Molecular Weight494.53 g/mol
Exact Mass494.12
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C28H21F3O3S/c1-34-21-14-11-18(12-15-21)25(32)24-26(33)22-8-4-5-9-23(22)35-27(24,28(29,30)31)20-13-10-17-6-2-3-7-19(17)16-20/h2-16,24,26,33H,1H3/t24-,26+,27-/m1/s1
InChIKeyFNGSSRZEPVBYIO-FXVJXKIMSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(4S,5S,6S)-5-benzoyl-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7112495
(3,6-dimethoxynaphthalen-2-yl)-naphthalen-2-ylmethanone
CID 123555772
[4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537995
N,N-bis(4-methoxyphenyl)naphthalene-2-carboxamide
CID 129035097
2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methanone
CID 12045348
(4R,5R,6S)-5-benzoyl-6-(2,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551449
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
(E)-4,4-difluoro-5-(4-methoxyphenyl)-5-oxo-2-phenylpent-2-enenitrile
CID 155774784
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163319) is [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-naphthalen-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(c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is FNGSSRZEPVBYIO-FXVJXKIMSA-N. The full InChI is InChI=1S/C28H21F3O3S/c1-34-21-14-11-18(12-15-21)25(32)24-26(33)22-8-4-5-9-23(22)35-27(24,28(29,30)31)20-13-10-17-6-2-3-7-19(17)16-20/h2-16,24,26,33H,1H3/t24-,26+,27-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 494.53 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).