4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one

C21H22N4O3S2 — CID 69027309

IUPAC4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2cc3ccccc3s2)CCN1CCNc1ccncc1
InChIInChI=1S/C21H22N4O3S2/c26-21-16-25(13-12-24(21)11-10-23-18-5-8-22-9-6-18)30(27,28)14-7-19-15-17-3-1-2-4-20(17)29-19/h1-9,14-15H,10-13,16H2,(H,22,23)/b14-7+
InChIKeyVERMCVDTQSVLTP-VGOFMYFVSA-N
MW442.57 g/mol
LogP2.85
Rot. Bonds7

About 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one

4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one (PubChem CID 69027309) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
PubChem CID69027309
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2cc3ccccc3s2)CCN1CCNc1ccncc1
InChIInChI=1S/C21H22N4O3S2/c26-21-16-25(13-12-24(21)11-10-23-18-5-8-22-9-6-18)30(27,28)14-7-19-15-17-3-1-2-4-20(17)29-19/h1-9,14-15H,10-13,16H2,(H,22,23)/b14-7+
InChIKeyVERMCVDTQSVLTP-VGOFMYFVSA-N
XLogP2.85
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one with MolForge

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Related Compounds

4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one
CID 173130608
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 67109382
4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one
CID 69026484
5-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714851
4-[2-(1-benzothiophen-2-yl)ethenyl]pyridine
CID 5160129
4-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl]-1-[(7-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
CID 67014662
2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
CID 70071160
2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
CID 54186956
2-(5-chlorothiophen-2-yl)-1-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
CID 57144430
1-(2-anilinoethyl)imidazolidin-2-one
CID 28565231
2-buta-1,3-dienyl-1-benzothiophene
CID 150239976
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one?
The IUPAC name of 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one (CID 69027309) is 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one.
What is the SMILES notation for 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one?
The canonical SMILES for 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one is O=C1CN(S(=O)(=O)/C=C/c2cc3ccccc3s2)CCN1CCNc1ccncc1.
What is the InChIKey of 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one?
The InChIKey is VERMCVDTQSVLTP-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-21-16-25(13-12-24(21)11-10-23-18-5-8-22-9-6-18)30(27,28)14-7-19-15-17-3-1-2-4-20(17)29-19/h1-9,14-15H,10-13,16H2,(H,22,23)/b14-7+.
What are the key properties of 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one?
4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one has a molecular weight of 442.57 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one is sourced from PubChem (CID 69027309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).