1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one

C15H14ClN3OS — CID 62563348

IUPAC1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one
SMILESO=c1cnc2ccccc2n1CCNCc1ccc(Cl)s1
InChIInChI=1S/C15H14ClN3OS/c16-14-6-5-11(21-14)9-17-7-8-19-13-4-2-1-3-12(13)18-10-15(19)20/h1-6,10,17H,7-9H2
InChIKeyUXVACTLFCBPTAL-UHFFFAOYSA-N
MW319.82 g/mol
LogP2.90
Rot. Bonds5

About 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one

1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one (PubChem CID 62563348) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one
PubChem CID62563348
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one
SMILESO=c1cnc2ccccc2n1CCNCc1ccc(Cl)s1
InChIInChI=1S/C15H14ClN3OS/c16-14-6-5-11(21-14)9-17-7-8-19-13-4-2-1-3-12(13)18-10-15(19)20/h1-6,10,17H,7-9H2
InChIKeyUXVACTLFCBPTAL-UHFFFAOYSA-N
XLogP2.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one?
The IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one (CID 62563348) is 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one.
What is the SMILES notation for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one?
The canonical SMILES for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one is O=c1cnc2ccccc2n1CCNCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one?
The InChIKey is UXVACTLFCBPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-14-6-5-11(21-14)9-17-7-8-19-13-4-2-1-3-12(13)18-10-15(19)20/h1-6,10,17H,7-9H2.
What are the key properties of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one?
1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one has a molecular weight of 319.82 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]quinoxalin-2-one is sourced from PubChem (CID 62563348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).