3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one

C19H24N2O2S — CID 97092188

IUPAC3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C19H24N2O2S/c1-13-6-5-7-14(2)21(13)18(22)12-24-11-16-10-15-8-3-4-9-17(15)20-19(16)23/h3-4,8-10,13-14H,5-7,11-12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyIETWHTPWWVVWDT-KBPBESRZSA-N
MW344.48 g/mol
LogP3.55
Rot. Bonds4

About 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one

3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 97092188) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID97092188
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C19H24N2O2S/c1-13-6-5-7-14(2)21(13)18(22)12-24-11-16-10-15-8-3-4-9-17(15)20-19(16)23/h3-4,8-10,13-14H,5-7,11-12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyIETWHTPWWVVWDT-KBPBESRZSA-N
XLogP3.55
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one (CID 97092188) is 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one is C[C@H]1CCC[C@H](C)N1C(=O)CSCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is IETWHTPWWVVWDT-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-13-6-5-7-14(2)21(13)18(22)12-24-11-16-10-15-8-3-4-9-17(15)20-19(16)23/h3-4,8-10,13-14H,5-7,11-12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one?
3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 344.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 97092188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).