(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C18H17FN2O2S — CID 9022684

IUPAC(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H17FN2O2S/c19-15-4-1-3-14(13-15)6-7-17(22)20-8-10-21(11-9-20)18(23)16-5-2-12-24-16/h1-7,12-13H,8-11H2/b7-6+
InChIKeyURPKMNNATBYFPJ-VOTSOKGWSA-N
MW344.41 g/mol
LogP2.88
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9022684) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9022684
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H17FN2O2S/c19-15-4-1-3-14(13-15)6-7-17(22)20-8-10-21(11-9-20)18(23)16-5-2-12-24-16/h1-7,12-13H,8-11H2/b7-6+
InChIKeyURPKMNNATBYFPJ-VOTSOKGWSA-N
XLogP2.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
3-(3-fluorophenyl)-1-[(3S)-4-[3-(3-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 78906132
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 39730721

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 9022684) is (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is URPKMNNATBYFPJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-15-4-1-3-14(13-15)6-7-17(22)20-8-10-21(11-9-20)18(23)16-5-2-12-24-16/h1-7,12-13H,8-11H2/b7-6+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 344.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9022684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).