(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C17H17N3O3S — CID 6011141

IUPAC(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17N3O3S/c21-16(8-6-15-7-9-17(24-15)20(22)23)19-12-10-18(11-13-19)14-4-2-1-3-5-14/h1-9H,10-13H2/b8-6+
InChIKeyAZQWLZNHDBVHBF-SOFGYWHQSA-N
MW343.41 g/mol
LogP3.02
Rot. Bonds4

About (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6011141) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6011141
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17N3O3S/c21-16(8-6-15-7-9-17(24-15)20(22)23)19-12-10-18(11-13-19)14-4-2-1-3-5-14/h1-9H,10-13H2/b8-6+
InChIKeyAZQWLZNHDBVHBF-SOFGYWHQSA-N
XLogP3.02
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 4109762
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
CID 9303530
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
8-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494063
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
5-(5-nitrothiophen-2-yl)-3-oxopent-4-enoic acid
CID 70084637
1,4-bis[(E)-2-(5-nitrothiophen-2-yl)ethenyl]piperazine
CID 11338346
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 6011141) is (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AZQWLZNHDBVHBF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-16(8-6-15-7-9-17(24-15)20(22)23)19-12-10-18(11-13-19)14-4-2-1-3-5-14/h1-9H,10-13H2/b8-6+.
What are the key properties of (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 343.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6011141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).