2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone

C25H21N3O2S2 — CID 55809842

IUPAC2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1
InChIInChI=1S/C25H21N3O2S2/c29-23(13-16-15-26-19-7-3-1-5-17(16)19)27-9-11-28(12-10-27)25(30)22-14-21-24(32-22)18-6-2-4-8-20(18)31-21/h1-8,14-15,26H,9-13H2
InChIKeyGVKDLYMAZYTJTE-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.12
Rot. Bonds3

About 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55809842) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID55809842
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1
InChIInChI=1S/C25H21N3O2S2/c29-23(13-16-15-26-19-7-3-1-5-17(16)19)27-9-11-28(12-10-27)25(30)22-14-21-24(32-22)18-6-2-4-8-20(18)31-21/h1-8,14-15,26H,9-13H2
InChIKeyGVKDLYMAZYTJTE-UHFFFAOYSA-N
XLogP5.12
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 1082719
2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807857
(4-benzylpiperazin-1-yl)-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 2352884
[4-(4-fluorophenyl)piperazin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 8967208
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810094
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
[4-(methylamino)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 119562691
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone (CID 55809842) is 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is GVKDLYMAZYTJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c29-23(13-16-15-26-19-7-3-1-5-17(16)19)27-9-11-28(12-10-27)25(30)22-14-21-24(32-22)18-6-2-4-8-20(18)31-21/h1-8,14-15,26H,9-13H2.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 459.60 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55809842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).