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

C14H16ClN3O2S3 — CID 86592560

IUPAC2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C14H16ClN3O2S3/c15-11-2-1-10-7-14(22-12(10)8-11)23(19,20)18-5-3-17(4-6-18)9-13(16)21/h1-2,7-8H,3-6,9H2,(H2,16,21)
InChIKeyMVQMNTNYJXWCLF-UHFFFAOYSA-N
MW389.96 g/mol
LogP2.15
Rot. Bonds4

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

2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide (PubChem CID 86592560) has the molecular formula C14H16ClN3O2S3 and a molecular weight of 389.96 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
PubChem CID86592560
Molecular FormulaC14H16ClN3O2S3
Molecular Weight389.96 g/mol
Exact Mass389.01
IUPAC Name2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C14H16ClN3O2S3/c15-11-2-1-10-7-14(22-12(10)8-11)23(19,20)18-5-3-17(4-6-18)9-13(16)21/h1-2,7-8H,3-6,9H2,(H2,16,21)
InChIKeyMVQMNTNYJXWCLF-UHFFFAOYSA-N
XLogP2.15
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide (CID 86592560) is 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide?
The InChIKey is MVQMNTNYJXWCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S3/c15-11-2-1-10-7-14(22-12(10)8-11)23(19,20)18-5-3-17(4-6-18)9-13(16)21/h1-2,7-8H,3-6,9H2,(H2,16,21).
What are the key properties of 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide?
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide has a molecular weight of 389.96 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 86592560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).