8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one

C23H25NO3S — CID 67834589

IUPAC8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one
SMILESCO[C@]1(c2cccc(Sc3cccc4ccc(=O)n(C)c34)c2)CCO[C@@H](C)C1
InChIInChI=1S/C23H25NO3S/c1-16-15-23(26-3,12-13-27-16)18-7-5-8-19(14-18)28-20-9-4-6-17-10-11-21(25)24(2)22(17)20/h4-11,14,16H,12-13,15H2,1-3H3/t16-,23+/m0/s1
InChIKeyFMBJRNPCXCCNFF-QMHKHESXSA-N
MW395.52 g/mol
LogP4.73
Rot. Bonds4

About 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one

8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one (PubChem CID 67834589) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one
PubChem CID67834589
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one
SMILESCO[C@]1(c2cccc(Sc3cccc4ccc(=O)n(C)c34)c2)CCO[C@@H](C)C1
InChIInChI=1S/C23H25NO3S/c1-16-15-23(26-3,12-13-27-16)18-7-5-8-19(14-18)28-20-9-4-6-17-10-11-21(25)24(2)22(17)20/h4-11,14,16H,12-13,15H2,1-3H3/t16-,23+/m0/s1
InChIKeyFMBJRNPCXCCNFF-QMHKHESXSA-N
XLogP4.73
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one?
The IUPAC name of 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one (CID 67834589) is 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one.
What is the SMILES notation for 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one?
The canonical SMILES for 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one is CO[C@]1(c2cccc(Sc3cccc4ccc(=O)n(C)c34)c2)CCO[C@@H](C)C1.
What is the InChIKey of 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one?
The InChIKey is FMBJRNPCXCCNFF-QMHKHESXSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-16-15-23(26-3,12-13-27-16)18-7-5-8-19(14-18)28-20-9-4-6-17-10-11-21(25)24(2)22(17)20/h4-11,14,16H,12-13,15H2,1-3H3/t16-,23+/m0/s1.
What are the key properties of 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one?
8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one has a molecular weight of 395.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanyl-1-methylquinolin-2-one is sourced from PubChem (CID 67834589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).