methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate

C17H20N2O4S — CID 25444962

IUPACmethyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)[C@]1(O)[C@H](C(=O)C2CC2)[C@@H](c2ccccc2)NC(=S)N1C
InChIInChI=1S/C17H20N2O4S/c1-19-16(24)18-13(10-6-4-3-5-7-10)12(14(20)11-8-9-11)17(19,22)15(21)23-2/h3-7,11-13,22H,8-9H2,1-2H3,(H,18,24)/t12-,13+,17+/m0/s1
InChIKeyNJWNJQWKUCKLKF-OGHNNQOOSA-N
MW348.42 g/mol
LogP1.00
Rot. Bonds4

About methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate

methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate (PubChem CID 25444962) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate
PubChem CID25444962
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate
SMILESCOC(=O)[C@]1(O)[C@H](C(=O)C2CC2)[C@@H](c2ccccc2)NC(=S)N1C
InChIInChI=1S/C17H20N2O4S/c1-19-16(24)18-13(10-6-4-3-5-7-10)12(14(20)11-8-9-11)17(19,22)15(21)23-2/h3-7,11-13,22H,8-9H2,1-2H3,(H,18,24)/t12-,13+,17+/m0/s1
InChIKeyNJWNJQWKUCKLKF-OGHNNQOOSA-N
XLogP1.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
methyl 2-[(4S,5R,6R)-4,6-bis(4-chlorophenyl)-6-hydroxy-1-methyl-2-sulfanylidene-1,3-diazinan-5-yl]-2-oxoacetate
CID 129419936
[(4R,5R)-4,5-diphenyl-2-sulfanylideneimidazolidin-1-yl] acetate
CID 100936892
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
CID 142911838
methyl (2R,4R,5S)-2-methyl-5-phenyl-4-propanoylpyrrolidine-2-carboxylate
CID 137333536
methyl 6-bromo-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 106460803
methyl 5-benzoyl-6-(4-fluorophenyl)-4-methoxy-2-sulfanylidene-1,3-diazinane-4-carboxylate
CID 146021073
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
ethyl (4R,5R,6R)-4-hydroxy-4-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 124767491

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The IUPAC name of methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate (CID 25444962) is methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The canonical SMILES for methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate is COC(=O)[C@]1(O)[C@H](C(=O)C2CC2)[C@@H](c2ccccc2)NC(=S)N1C.
What is the InChIKey of methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate?
The InChIKey is NJWNJQWKUCKLKF-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-19-16(24)18-13(10-6-4-3-5-7-10)12(14(20)11-8-9-11)17(19,22)15(21)23-2/h3-7,11-13,22H,8-9H2,1-2H3,(H,18,24)/t12-,13+,17+/m0/s1.
What are the key properties of methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate?
methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6S)-5-(cyclopropanecarbonyl)-4-hydroxy-3-methyl-6-phenyl-2-sulfanylidene-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 25444962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).