(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one

C21H13ClN2O2S — CID 138404247

IUPAC(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C21H13ClN2O2S/c22-15-5-9-18-19(12-15)23-13-21(24-18)26-16-6-3-14(4-7-16)20(25)10-8-17-2-1-11-27-17/h1-13H/b10-8+
InChIKeyJLWXLJIRUVIGPW-CSKARUKUSA-N
MW392.87 g/mol
LogP6.03
Rot. Bonds5

About (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 138404247) has the molecular formula C21H13ClN2O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID138404247
Molecular FormulaC21H13ClN2O2S
Molecular Weight392.87 g/mol
Exact Mass392.04
IUPAC Name(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C21H13ClN2O2S/c22-15-5-9-18-19(12-15)23-13-21(24-18)26-16-6-3-14(4-7-16)20(25)10-8-17-2-1-11-27-17/h1-13H/b10-8+
InChIKeyJLWXLJIRUVIGPW-CSKARUKUSA-N
XLogP6.03
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
[4-[(Z)-3-thiophen-2-ylprop-2-enoyl]phenyl] 2,5-dichlorobenzenesulfonate
CID 92948707
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
(3-fluorophenyl)methyl 4-(6-chloroquinoxalin-2-yl)oxybenzoate
CID 175252031
2-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-2-methoxyacetic acid
CID 70470458
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
CID 3547433
(E)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 2101513
(E)-1-(5-chloro-1-benzofuran-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 27105737

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 138404247) is (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1.
What is the InChIKey of (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JLWXLJIRUVIGPW-CSKARUKUSA-N. The full InChI is InChI=1S/C21H13ClN2O2S/c22-15-5-9-18-19(12-15)23-13-21(24-18)26-16-6-3-14(4-7-16)20(25)10-8-17-2-1-11-27-17/h1-13H/b10-8+.
What are the key properties of (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 392.87 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(6-chloroquinoxalin-2-yl)oxyphenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 138404247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).