thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C21H16F3N3OS2 — CID 24503181

IUPACthieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H16F3N3OS2/c22-21(23,24)13-5-6-18(25-12-13)26-7-9-27(10-8-26)20(28)17-11-16-19(30-17)14-3-1-2-4-15(14)29-16/h1-6,11-12H,7-10H2
InChIKeyNCFVBONLPWIAOM-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.49
Rot. Bonds2

About thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 24503181) has the molecular formula C21H16F3N3OS2 and a molecular weight of 447.51 g/mol. Its IUPAC name is thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namethieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID24503181
Molecular FormulaC21H16F3N3OS2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC Namethieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H16F3N3OS2/c22-21(23,24)13-5-6-18(25-12-13)26-7-9-27(10-8-26)20(28)17-11-16-19(30-17)14-3-1-2-4-15(14)29-16/h1-6,11-12H,7-10H2
InChIKeyNCFVBONLPWIAOM-UHFFFAOYSA-N
XLogP5.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 8967208
[2-(pyrimidin-2-ylamino)-1,3-thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 171342228
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
(5-ethyl-4-methylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 24630486
(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 1082719
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[1-(thiophene-2-carbonyl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809876
(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 2352884
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 30177792
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90609427

Frequently Asked Questions

What is the IUPAC name of thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 24503181) is thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1cc2sc3ccccc3c2s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is NCFVBONLPWIAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS2/c22-21(23,24)13-5-6-18(25-12-13)26-7-9-27(10-8-26)20(28)17-11-16-19(30-17)14-3-1-2-4-15(14)29-16/h1-6,11-12H,7-10H2.
What are the key properties of thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 447.51 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24503181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).