3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one

C18H18N2O2S — CID 97236761

IUPAC3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one
SMILESC[S@@](=O)Cc1cccc(NCc2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C18H18N2O2S/c1-23(22)12-13-5-4-7-16(9-13)19-11-15-10-14-6-2-3-8-17(14)20-18(15)21/h2-10,19H,11-12H2,1H3,(H,20,21)/t23-/m1/s1
InChIKeyBYZVGWUGJJQXGT-HSZRJFAPSA-N
MW326.42 g/mol
LogP3.02
Rot. Bonds5

About 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one

3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one (PubChem CID 97236761) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one
PubChem CID97236761
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one
SMILESC[S@@](=O)Cc1cccc(NCc2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C18H18N2O2S/c1-23(22)12-13-5-4-7-16(9-13)19-11-15-10-14-6-2-3-8-17(14)20-18(15)21/h2-10,19H,11-12H2,1H3,(H,20,21)/t23-/m1/s1
InChIKeyBYZVGWUGJJQXGT-HSZRJFAPSA-N
XLogP3.02
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one (CID 97236761) is 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one is C[S@@](=O)Cc1cccc(NCc2cc3ccccc3[nH]c2=O)c1.
What is the InChIKey of 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one?
The InChIKey is BYZVGWUGJJQXGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-23(22)12-13-5-4-7-16(9-13)19-11-15-10-14-6-2-3-8-17(14)20-18(15)21/h2-10,19H,11-12H2,1H3,(H,20,21)/t23-/m1/s1.
What are the key properties of 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one?
3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one has a molecular weight of 326.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 97236761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).