2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C19H27N3O3S — CID 2059530

IUPAC2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(N(CC)CC)cc2)[C@H]1C(=O)OCCSC
InChIInChI=1S/C19H27N3O3S/c1-5-22(6-2)15-9-7-14(8-10-15)17-16(13(3)20-19(24)21-17)18(23)25-11-12-26-4/h7-10,16-17H,3,5-6,11-12H2,1-2,4H3,(H2,20,21,24)/t16-,17?/m0/s1
InChIKeyRPRGCEKZWGPQPP-BHWOMJMDSA-N
MW377.51 g/mol
LogP2.92
Rot. Bonds8

About 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2059530) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2059530
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc(N(CC)CC)cc2)[C@H]1C(=O)OCCSC
InChIInChI=1S/C19H27N3O3S/c1-5-22(6-2)15-9-7-14(8-10-15)17-16(13(3)20-19(24)21-17)18(23)25-11-12-26-4/h7-10,16-17H,3,5-6,11-12H2,1-2,4H3,(H2,20,21,24)/t16-,17?/m0/s1
InChIKeyRPRGCEKZWGPQPP-BHWOMJMDSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
2-methylsulfanylethyl (4S,5R)-4-(5-bromothiophen-2-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2055633
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2053245
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
2-methylsulfanylethyl (4S,5R)-4-(2,5-dimethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054910
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170179
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2059530) is 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc(N(CC)CC)cc2)[C@H]1C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is RPRGCEKZWGPQPP-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-5-22(6-2)15-9-7-14(8-10-15)17-16(13(3)20-19(24)21-17)18(23)25-11-12-26-4/h7-10,16-17H,3,5-6,11-12H2,1-2,4H3,(H2,20,21,24)/t16-,17?/m0/s1.
What are the key properties of 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl (4S,5R)-4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2059530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).