5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C17H19N3O2S — CID 167796693

IUPAC5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cc(-c3ccnc(N4CCNCC4)c3)ccc21
InChIInChI=1S/C17H19N3O2S/c21-23(22)10-4-15-11-13(1-2-16(15)23)14-3-5-19-17(12-14)20-8-6-18-7-9-20/h1-3,5,11-12,18H,4,6-10H2
InChIKeyXVVXVLDYUVIIOL-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.49
Rot. Bonds2

About 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 167796693) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID167796693
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cc(-c3ccnc(N4CCNCC4)c3)ccc21
InChIInChI=1S/C17H19N3O2S/c21-23(22)10-4-15-11-13(1-2-16(15)23)14-3-5-19-17(12-14)20-8-6-18-7-9-20/h1-3,5,11-12,18H,4,6-10H2
InChIKeyXVVXVLDYUVIIOL-UHFFFAOYSA-N
XLogP1.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 167796693) is 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CCc2cc(-c3ccnc(N4CCNCC4)c3)ccc21.
What is the InChIKey of 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is XVVXVLDYUVIIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-23(22)10-4-15-11-13(1-2-16(15)23)14-3-5-19-17(12-14)20-8-6-18-7-9-20/h1-3,5,11-12,18H,4,6-10H2.
What are the key properties of 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 329.43 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 167796693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).