1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one

C19H15ClN4O2S — CID 24851143

IUPAC1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one
SMILESCc1nc2ccc(Cl)cc2n(Cc2nnc(SCc3ccccc3)o2)c1=O
InChIInChI=1S/C19H15ClN4O2S/c1-12-18(25)24(16-9-14(20)7-8-15(16)21-12)10-17-22-23-19(26-17)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyDMFNNZIVSRHSNV-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.08
Rot. Bonds5

About 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one

1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one (PubChem CID 24851143) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one.

Molecular Properties

Compound Name1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one
PubChem CID24851143
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one
SMILESCc1nc2ccc(Cl)cc2n(Cc2nnc(SCc3ccccc3)o2)c1=O
InChIInChI=1S/C19H15ClN4O2S/c1-12-18(25)24(16-9-14(20)7-8-15(16)21-12)10-17-22-23-19(26-17)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyDMFNNZIVSRHSNV-UHFFFAOYSA-N
XLogP4.08
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one?
The IUPAC name of 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one (CID 24851143) is 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one.
What is the SMILES notation for 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one?
The canonical SMILES for 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one is Cc1nc2ccc(Cl)cc2n(Cc2nnc(SCc3ccccc3)o2)c1=O.
What is the InChIKey of 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one?
The InChIKey is DMFNNZIVSRHSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-12-18(25)24(16-9-14(20)7-8-15(16)21-12)10-17-22-23-19(26-17)27-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one?
1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one has a molecular weight of 398.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-chloro-3-methylquinoxalin-2-one is sourced from PubChem (CID 24851143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).