1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride

C24H28ClN3O3S — CID 67083325

IUPAC1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C24H27N3O3S.ClH/c28-23(22-18-31-24-6-2-1-5-21(22)24)11-13-26-16-14-25(15-17-26)12-3-4-19-7-9-20(10-8-19)27(29)30;/h1-10,18,23,28H,11-17H2;1H
InChIKeyMFEMNYRGENLCBG-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.99
Rot. Bonds8

About 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride

1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride (PubChem CID 67083325) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride
PubChem CID67083325
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C24H27N3O3S.ClH/c28-23(22-18-31-24-6-2-1-5-21(22)24)11-13-26-16-14-25(15-17-26)12-3-4-19-7-9-20(10-8-19)27(29)30;/h1-10,18,23,28H,11-17H2;1H
InChIKeyMFEMNYRGENLCBG-UHFFFAOYSA-N
XLogP4.99
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride (CID 67083325) is 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride?
The InChIKey is MFEMNYRGENLCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S.ClH/c28-23(22-18-31-24-6-2-1-5-21(22)24)11-13-26-16-14-25(15-17-26)12-3-4-19-7-9-20(10-8-19)27(29)30;/h1-10,18,23,28H,11-17H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride?
1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride has a molecular weight of 474.03 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol;hydrochloride is sourced from PubChem (CID 67083325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).