(5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone

C17H21FN2O2S — CID 56779927

IUPAC(5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(CC(C)O)CC2)sc2ccc(F)cc12
InChIInChI=1S/C17H21FN2O2S/c1-11(21)10-19-5-7-20(8-6-19)17(22)16-12(2)14-9-13(18)3-4-15(14)23-16/h3-4,9,11,21H,5-8,10H2,1-2H3
InChIKeyNCKQYFVZOZKDBI-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.49
Rot. Bonds3

About (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone

(5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone (PubChem CID 56779927) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
PubChem CID56779927
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name(5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(CC(C)O)CC2)sc2ccc(F)cc12
InChIInChI=1S/C17H21FN2O2S/c1-11(21)10-19-5-7-20(8-6-19)17(22)16-12(2)14-9-13(18)3-4-15(14)23-16/h3-4,9,11,21H,5-8,10H2,1-2H3
InChIKeyNCKQYFVZOZKDBI-UHFFFAOYSA-N
XLogP2.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone (CID 56779927) is (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(CC(C)O)CC2)sc2ccc(F)cc12.
What is the InChIKey of (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
The InChIKey is NCKQYFVZOZKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-11(21)10-19-5-7-20(8-6-19)17(22)16-12(2)14-9-13(18)3-4-15(14)23-16/h3-4,9,11,21H,5-8,10H2,1-2H3.
What are the key properties of (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone?
(5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone has a molecular weight of 336.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56779927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).