(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one

C24H23FN2O2S — CID 55555342

IUPAC(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)s3)CC2)cc1
InChIInChI=1S/C24H23FN2O2S/c1-29-19-8-6-18(7-9-19)26-14-16-27(17-15-26)24(28)13-11-20-10-12-23(30-20)21-4-2-3-5-22(21)25/h2-13H,14-17H2,1H3/b13-11+
InChIKeyRMHYGXXIQSKVRM-ACCUITESSA-N
MW422.53 g/mol
LogP4.92
Rot. Bonds5

About (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55555342) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55555342
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)s3)CC2)cc1
InChIInChI=1S/C24H23FN2O2S/c1-29-19-8-6-18(7-9-19)26-14-16-27(17-15-26)24(28)13-11-20-10-12-23(30-20)21-4-2-3-5-22(21)25/h2-13H,14-17H2,1H3/b13-11+
InChIKeyRMHYGXXIQSKVRM-ACCUITESSA-N
XLogP4.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one (CID 55555342) is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(N2CCN(C(=O)/C=C/c3ccc(-c4ccccc4F)s3)CC2)cc1.
What is the InChIKey of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RMHYGXXIQSKVRM-ACCUITESSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-29-19-8-6-18(7-9-19)26-14-16-27(17-15-26)24(28)13-11-20-10-12-23(30-20)21-4-2-3-5-22(21)25/h2-13H,14-17H2,1H3/b13-11+.
What are the key properties of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 422.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55555342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).