3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one

C17H17ClN2O2S — CID 95770521

IUPAC3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCSC[C@@H]2c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17ClN2O2S/c1-11-2-7-14(16(21)19-11)17(22)20-8-9-23-10-15(20)12-3-5-13(18)6-4-12/h2-7,15H,8-10H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyJEROUGMZCJXESH-OAHLLOKOSA-N
MW348.86 g/mol
LogP3.27
Rot. Bonds2

About 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one

3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 95770521) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID95770521
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCSC[C@@H]2c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17ClN2O2S/c1-11-2-7-14(16(21)19-11)17(22)20-8-9-23-10-15(20)12-3-5-13(18)6-4-12/h2-7,15H,8-10H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyJEROUGMZCJXESH-OAHLLOKOSA-N
XLogP3.27
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one (CID 95770521) is 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(C(=O)N2CCSC[C@@H]2c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is JEROUGMZCJXESH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-11-2-7-14(16(21)19-11)17(22)20-8-9-23-10-15(20)12-3-5-13(18)6-4-12/h2-7,15H,8-10H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 348.86 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-chlorophenyl)thiomorpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 95770521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).