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

C24H18BrF3O3S — CID 146163312

IUPAC[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2cccc(Br)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H18BrF3O3S/c1-31-17-11-9-14(10-12-17)21(29)20-22(30)18-7-2-3-8-19(18)32-23(20,24(26,27)28)15-5-4-6-16(25)13-15/h2-13,20,22,30H,1H3/t20-,22+,23-/m1/s1
InChIKeyDWOXBQDCASDPBH-AKIFATBCSA-N
MW523.37 g/mol
LogP6.55
Rot. Bonds4

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

[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163312) has the molecular formula C24H18BrF3O3S and a molecular weight of 523.37 g/mol. Its IUPAC name is [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163312
Molecular FormulaC24H18BrF3O3S
Molecular Weight523.37 g/mol
Exact Mass522.01
IUPAC Name[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2cccc(Br)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H18BrF3O3S/c1-31-17-11-9-14(10-12-17)21(29)20-22(30)18-7-2-3-8-19(18)32-23(20,24(26,27)28)15-5-4-6-16(25)13-15/h2-13,20,22,30H,1H3/t20-,22+,23-/m1/s1
InChIKeyDWOXBQDCASDPBH-AKIFATBCSA-N
XLogP6.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-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

[(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-(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
[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163318
[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163319
[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163320
[(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163321
[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163322

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163312) is [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2cccc(Br)c2)C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is DWOXBQDCASDPBH-AKIFATBCSA-N. The full InChI is InChI=1S/C24H18BrF3O3S/c1-31-17-11-9-14(10-12-17)21(29)20-22(30)18-7-2-3-8-19(18)32-23(20,24(26,27)28)15-5-4-6-16(25)13-15/h2-13,20,22,30H,1H3/t20-,22+,23-/m1/s1.
What are the key properties of [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 523.37 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).