2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide

C17H20ClN3O2S3 — CID 175240560

IUPAC2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide
SMILESC=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C17H20ClN3O2S3/c1-2-16(15-9-12-3-4-13(18)10-14(12)25-15)26(22,23)21-7-5-20(6-8-21)11-17(19)24/h2-4,9-10,16H,1,5-8,11H2,(H2,19,24)
InChIKeyWOJDYLIPEIUSIU-UHFFFAOYSA-N
MW430.02 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide

2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide (PubChem CID 175240560) has the molecular formula C17H20ClN3O2S3 and a molecular weight of 430.02 g/mol. Its IUPAC name is 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide
PubChem CID175240560
Molecular FormulaC17H20ClN3O2S3
Molecular Weight430.02 g/mol
Exact Mass429.04
IUPAC Name2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide
SMILESC=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C17H20ClN3O2S3/c1-2-16(15-9-12-3-4-13(18)10-14(12)25-15)26(22,23)21-7-5-20(6-8-21)11-17(19)24/h2-4,9-10,16H,1,5-8,11H2,(H2,19,24)
InChIKeyWOJDYLIPEIUSIU-UHFFFAOYSA-N
XLogP3.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.02
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
CID 86592560
2-[[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 174447618
2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 174460785
2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate
CID 174447687
(1R)-1-(6-chloro-1-benzothiophen-2-yl)ethane-1,2-diamine
CID 130749964
(6S)-6-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-1-[(4-aminoquinazolin-7-yl)methyl]-4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazine-2-carbaldehyde
CID 174460581
2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 67014253
1-(6-chloro-1-benzothiophen-2-yl)ethanamine
CID 18965426
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanethioamide
CID 79988846
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
2-[4-(1H-pyrazol-5-ylsulfonyl)piperazin-1-yl]ethanethioamide
CID 102691203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide (CID 175240560) is 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide is C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide?
The InChIKey is WOJDYLIPEIUSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S3/c1-2-16(15-9-12-3-4-13(18)10-14(12)25-15)26(22,23)21-7-5-20(6-8-21)11-17(19)24/h2-4,9-10,16H,1,5-8,11H2,(H2,19,24).
What are the key properties of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide?
2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide has a molecular weight of 430.02 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 175240560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).