ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate

C15H18N2O2S — CID 134060289

IUPACethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc2ccccc2nc1C
InChIInChI=1S/C15H18N2O2S/c1-3-19-14(18)9-6-10-20-15-11(2)16-12-7-4-5-8-13(12)17-15/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyYZNZHRMXNYIFKM-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate

ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate (PubChem CID 134060289) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
PubChem CID134060289
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nameethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nc2ccccc2nc1C
InChIInChI=1S/C15H18N2O2S/c1-3-19-14(18)9-6-10-20-15-11(2)16-12-7-4-5-8-13(12)17-15/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyYZNZHRMXNYIFKM-UHFFFAOYSA-N
XLogP3.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
2-(2-butoxyethylsulfanyl)-3-methylquinoxaline
CID 78903424
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
ethyl 4-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylbutanoate
CID 42805882
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
ethyl 2-(3-methylquinoxalin-2-yl)oxyacetate
CID 86157030
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
CID 139992078
ethyl 4-(quinoxalin-2-ylmethylamino)butanoate
CID 64578319
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate?
The IUPAC name of ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate (CID 134060289) is ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate is CCOC(=O)CCCSc1nc2ccccc2nc1C.
What is the InChIKey of ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate?
The InChIKey is YZNZHRMXNYIFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-19-14(18)9-6-10-20-15-11(2)16-12-7-4-5-8-13(12)17-15/h4-5,7-8H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate?
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate has a molecular weight of 290.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 134060289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).