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

C24H27N3O3S — CID 67083326

IUPAC1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C24H27N3O3S/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
InChIKeyPNPCKGBQYYCIOW-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.56
Rot. Bonds8

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

1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol (PubChem CID 67083326) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 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.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol
PubChem CID67083326
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(C=CCN2CCN(CCC(O)c3csc4ccccc34)CC2)cc1
InChIInChI=1S/C24H27N3O3S/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
InChIKeyPNPCKGBQYYCIOW-UHFFFAOYSA-N
XLogP4.56
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.56
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'}

Analyze 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propan-1-ol
CID 86298921
3-(1-benzothiophen-3-yl)-3-hydroxypropanal
CID 114795243
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
CID 6066961
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
1-(1-benzothiophen-3-yl)-3-sulfanylpropan-1-ol
CID 116831065
1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
CID 101109083
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
1-(1-benzothiophen-3-yl)hex-5-en-1-ol
CID 115804490
N-hydroxy-5-nitro-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]benzamide
CID 73084633
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
3-(4-benzylpiperazin-1-yl)-1-(6-methoxy-1-benzothiophen-3-yl)propan-1-ol
CID 44602870

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?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol (CID 67083326) is 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol.
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?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol is 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?
The InChIKey is PNPCKGBQYYCIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/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.
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?
1-(1-benzothiophen-3-yl)-3-[4-[3-(4-nitrophenyl)prop-2-enyl]piperazin-1-yl]propan-1-ol has a molecular weight of 437.57 g/mol, XLogP of 4.56, 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 is sourced from PubChem (CID 67083326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).