3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one

C18H19N3OS — CID 86774514

IUPAC3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(CN(Cc2cccs2)C2CC2)nc2ccccc21
InChIInChI=1S/C18H19N3OS/c1-20-17-7-3-2-6-15(17)19-16(18(20)22)12-21(13-8-9-13)11-14-5-4-10-23-14/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyRDXOEOVWRKZACE-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.16
Rot. Bonds5

About 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one

3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one (PubChem CID 86774514) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one
PubChem CID86774514
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(CN(Cc2cccs2)C2CC2)nc2ccccc21
InChIInChI=1S/C18H19N3OS/c1-20-17-7-3-2-6-15(17)19-16(18(20)22)12-21(13-8-9-13)11-14-5-4-10-23-14/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyRDXOEOVWRKZACE-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one (CID 86774514) is 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one is Cn1c(=O)c(CN(Cc2cccs2)C2CC2)nc2ccccc21.
What is the InChIKey of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one?
The InChIKey is RDXOEOVWRKZACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-20-17-7-3-2-6-15(17)19-16(18(20)22)12-21(13-8-9-13)11-14-5-4-10-23-14/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one?
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one has a molecular weight of 325.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 86774514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).