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

C18H16Cl2N2O2S — CID 9022793

IUPAC(E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H16Cl2N2O2S/c19-14-4-1-3-13(17(14)20)6-7-16(23)21-8-10-22(11-9-21)18(24)15-5-2-12-25-15/h1-7,12H,8-11H2/b7-6+
InChIKeyIRHCNXWEZJRVDM-VOTSOKGWSA-N
MW395.31 g/mol
LogP4.05
Rot. Bonds3

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

(E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9022793) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID9022793
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H16Cl2N2O2S/c19-14-4-1-3-13(17(14)20)6-7-16(23)21-8-10-22(11-9-21)18(24)15-5-2-12-25-15/h1-7,12H,8-11H2/b7-6+
InChIKeyIRHCNXWEZJRVDM-VOTSOKGWSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 9022793) is (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1Cl)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IRHCNXWEZJRVDM-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c19-14-4-1-3-13(17(14)20)6-7-16(23)21-8-10-22(11-9-21)18(24)15-5-2-12-25-15/h1-7,12H,8-11H2/b7-6+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 395.31 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).