(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C19H16FN3O3S — CID 38467692

IUPAC(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H16FN3O3S/c20-14-4-3-7-17-13(14)12-18(27-17)19(24)22-10-8-21(9-11-22)15-5-1-2-6-16(15)23(25)26/h1-7,12H,8-11H2
InChIKeyHFRUYFGFPSJXBI-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.91
Rot. Bonds3

About (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 38467692) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID38467692
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H16FN3O3S/c20-14-4-3-7-17-13(14)12-18(27-17)19(24)22-10-8-21(9-11-22)15-5-1-2-6-16(15)23(25)26/h1-7,12H,8-11H2
InChIKeyHFRUYFGFPSJXBI-UHFFFAOYSA-N
XLogP3.91
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone 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

(1,1-dioxo-1,4-thiazinan-4-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 84583540
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 71942699
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144873
(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 166792027
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 38467692) is (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc2c(F)cccc2s1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is HFRUYFGFPSJXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-14-4-3-7-17-13(14)12-18(27-17)19(24)22-10-8-21(9-11-22)15-5-1-2-6-16(15)23(25)26/h1-7,12H,8-11H2.
What are the key properties of (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 385.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38467692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).