[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone

C23H18F4N2OS2 — CID 170043225

IUPAC[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1SC2)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H18F4N2OS2/c24-17-12-15(23(25,26)27)5-6-18(17)28-7-9-29(10-8-28)22(30)20-11-14-13-31-19-4-2-1-3-16(19)21(14)32-20/h1-6,11-12H,7-10,13H2
InChIKeyZEPDGMCUNXBQGK-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.14
Rot. Bonds2

About [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone

[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone (PubChem CID 170043225) has the molecular formula C23H18F4N2OS2 and a molecular weight of 478.54 g/mol. Its IUPAC name is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
PubChem CID170043225
Molecular FormulaC23H18F4N2OS2
Molecular Weight478.54 g/mol
Exact Mass478.08
IUPAC Name[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1SC2)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C23H18F4N2OS2/c24-17-12-15(23(25,26)27)5-6-18(17)28-7-9-29(10-8-28)22(30)20-11-14-13-31-19-4-2-1-3-16(19)21(14)32-20/h1-6,11-12H,7-10,13H2
InChIKeyZEPDGMCUNXBQGK-UHFFFAOYSA-N
XLogP6.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 23602788
(8-fluoro-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4855551
(4-cyclohexylpiperazin-1-yl)-(4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 20889014
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548
2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133378838
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol
CID 143013253
N-(4-chlorophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 20889036
ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 166137482
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
[4-(2-fluorophenyl)piperazin-1-yl]-(9-methyl-4H-thieno[3,2-c]chromen-2-yl)methanone
CID 20877714
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone (CID 170043225) is [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone.
What is the SMILES notation for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The canonical SMILES for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1SC2)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
The InChIKey is ZEPDGMCUNXBQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2OS2/c24-17-12-15(23(25,26)27)5-6-18(17)28-7-9-29(10-8-28)22(30)20-11-14-13-31-19-4-2-1-3-16(19)21(14)32-20/h1-6,11-12H,7-10,13H2.
What are the key properties of [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone?
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone has a molecular weight of 478.54 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(4H-thieno[3,2-c]thiochromen-2-yl)methanone is sourced from PubChem (CID 170043225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).