methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate

C18H24ClN3O4S — CID 86689124

IUPACmethyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
SMILESCCS[C@H]1N(C)C(=O)N(CC(C)C(=O)OC)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O4S/c1-5-27-18-20(3)16(24)21(10-12(2)15(23)26-4)17(25)22(18)11-13-6-8-14(19)9-7-13/h6-9,12,18H,5,10-11H2,1-4H3/t12?,18-/m0/s1
InChIKeyCTKZUFBMTXTNEH-ZJFPTPTDSA-N
MW413.93 g/mol
LogP3.48
Rot. Bonds7

About methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate

methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate (PubChem CID 86689124) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
PubChem CID86689124
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Namemethyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
SMILESCCS[C@H]1N(C)C(=O)N(CC(C)C(=O)OC)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O4S/c1-5-27-18-20(3)16(24)21(10-12(2)15(23)26-4)17(25)22(18)11-13-6-8-14(19)9-7-13/h6-9,12,18H,5,10-11H2,1-4H3/t12?,18-/m0/s1
InChIKeyCTKZUFBMTXTNEH-ZJFPTPTDSA-N
XLogP3.48
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate (CID 86689124) is methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate is CCS[C@H]1N(C)C(=O)N(CC(C)C(=O)OC)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The InChIKey is CTKZUFBMTXTNEH-ZJFPTPTDSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-5-27-18-20(3)16(24)21(10-12(2)15(23)26-4)17(25)22(18)11-13-6-8-14(19)9-7-13/h6-9,12,18H,5,10-11H2,1-4H3/t12?,18-/m0/s1.
What are the key properties of methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate has a molecular weight of 413.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-3-[(4-chlorophenyl)methyl]-4-ethylsulfanyl-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate is sourced from PubChem (CID 86689124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).