1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one

C23H24ClN5O2S — CID 11442768

IUPAC1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one
SMILESCc1cnc(NCCOc2ccccn2)c(=O)n1CCNCc1csc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN5O2S/c1-16-13-28-22(27-9-11-31-21-4-2-3-7-26-21)23(30)29(16)10-8-25-14-17-15-32-20-6-5-18(24)12-19(17)20/h2-7,12-13,15,25H,8-11,14H2,1H3,(H,27,28)
InChIKeyXRNSICSQMBFLCA-UHFFFAOYSA-N
MW470.00 g/mol
LogP4.10
Rot. Bonds10

About 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one

1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one (PubChem CID 11442768) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one
PubChem CID11442768
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one
SMILESCc1cnc(NCCOc2ccccn2)c(=O)n1CCNCc1csc2ccc(Cl)cc12
InChIInChI=1S/C23H24ClN5O2S/c1-16-13-28-22(27-9-11-31-21-4-2-3-7-26-21)23(30)29(16)10-8-25-14-17-15-32-20-6-5-18(24)12-19(17)20/h2-7,12-13,15,25H,8-11,14H2,1H3,(H,27,28)
InChIKeyXRNSICSQMBFLCA-UHFFFAOYSA-N
XLogP4.10
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one?
The IUPAC name of 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one (CID 11442768) is 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one.
What is the SMILES notation for 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one?
The canonical SMILES for 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one is Cc1cnc(NCCOc2ccccn2)c(=O)n1CCNCc1csc2ccc(Cl)cc12.
What is the InChIKey of 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one?
The InChIKey is XRNSICSQMBFLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-16-13-28-22(27-9-11-31-21-4-2-3-7-26-21)23(30)29(16)10-8-25-14-17-15-32-20-6-5-18(24)12-19(17)20/h2-7,12-13,15,25H,8-11,14H2,1H3,(H,27,28).
What are the key properties of 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one?
1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one has a molecular weight of 470.00 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-methyl-3-(2-pyridin-2-yloxyethylamino)pyrazin-2-one is sourced from PubChem (CID 11442768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).