[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone

C21H17FN2OS2 — CID 8967208

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H17FN2OS2/c22-14-5-7-15(8-6-14)23-9-11-24(12-10-23)21(25)19-13-18-20(27-19)16-3-1-2-4-17(16)26-18/h1-8,13H,9-12H2
InChIKeyNYSRXDJMYCKEJZ-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.22
Rot. Bonds2

About [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone

[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone (PubChem CID 8967208) has the molecular formula C21H17FN2OS2 and a molecular weight of 396.51 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
PubChem CID8967208
Molecular FormulaC21H17FN2OS2
Molecular Weight396.51 g/mol
Exact Mass396.08
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
SMILESO=C(c1cc2sc3ccccc3c2s1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H17FN2OS2/c22-14-5-7-15(8-6-14)23-9-11-24(12-10-23)21(25)19-13-18-20(27-19)16-3-1-2-4-17(16)26-18/h1-8,13H,9-12H2
InChIKeyNYSRXDJMYCKEJZ-UHFFFAOYSA-N
XLogP5.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 1082719
(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 2352884
[4-(methylamino)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 119562691
thieno[3,2-b][1]benzothiol-2-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24503181
5-ethyl-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]thieno[3,2-c]quinolin-4-one
CID 20865318
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
CID 55809842
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
[4-(4-fluorophenyl)-1-benzothiophen-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 129160685
(2,5-dimethylthiophen-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9207325
(5-bromobenzo[g][1]benzothiol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 166137418

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone (CID 8967208) is [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone is O=C(c1cc2sc3ccccc3c2s1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
The InChIKey is NYSRXDJMYCKEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2OS2/c22-14-5-7-15(8-6-14)23-9-11-24(12-10-23)21(25)19-13-18-20(27-19)16-3-1-2-4-17(16)26-18/h1-8,13H,9-12H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone?
[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone has a molecular weight of 396.51 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone is sourced from PubChem (CID 8967208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).