4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

C14H20N2O3S2 — CID 62994665

IUPAC4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCS(=O)(=O)N1CCN(Cc2sccc2C#CCCO)CC1
InChIInChI=1S/C14H20N2O3S2/c1-21(18,19)16-8-6-15(7-9-16)12-14-13(5-11-20-14)4-2-3-10-17/h5,11,17H,3,6-10,12H2,1H3
InChIKeyAYMONJVAYLPYMZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.56
Rot. Bonds4

About 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 62994665) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID62994665
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCS(=O)(=O)N1CCN(Cc2sccc2C#CCCO)CC1
InChIInChI=1S/C14H20N2O3S2/c1-21(18,19)16-8-6-15(7-9-16)12-14-13(5-11-20-14)4-2-3-10-17/h5,11,17H,3,6-10,12H2,1H3
InChIKeyAYMONJVAYLPYMZ-UHFFFAOYSA-N
XLogP0.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (CID 62994665) is 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is CS(=O)(=O)N1CCN(Cc2sccc2C#CCCO)CC1.
What is the InChIKey of 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is AYMONJVAYLPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-21(18,19)16-8-6-15(7-9-16)12-14-13(5-11-20-14)4-2-3-10-17/h5,11,17H,3,6-10,12H2,1H3.
What are the key properties of 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 328.46 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 62994665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).