ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate

C15H23N3O6S — CID 40557769

IUPACethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCC(=O)OC)C[C@@](C)(/C(C)=N\NC(N)=S)OC1=O
InChIInChI=1S/C15H23N3O6S/c1-5-23-11(20)15(7-6-10(19)22-4)8-14(3,24-12(15)21)9(2)17-18-13(16)25/h5-8H2,1-4H3,(H3,16,18,25)/b17-9-/t14-,15+/m0/s1
InChIKeyXAXRRLALMWOGIE-LCNDUVFQSA-N
MW373.43 g/mol
LogP0.40
Rot. Bonds7

About ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate

ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 40557769) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID40557769
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Nameethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCC(=O)OC)C[C@@](C)(/C(C)=N\NC(N)=S)OC1=O
InChIInChI=1S/C15H23N3O6S/c1-5-23-11(20)15(7-6-10(19)22-4)8-14(3,24-12(15)21)9(2)17-18-13(16)25/h5-8H2,1-4H3,(H3,16,18,25)/b17-9-/t14-,15+/m0/s1
InChIKeyXAXRRLALMWOGIE-LCNDUVFQSA-N
XLogP0.40
TPSA129.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate with MolForge

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Related Compounds

[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
CID 7302139
ethyl 5-[2-(3,5-dibromopyridin-1-ium-1-yl)sulfanylacetyl]-5-methyl-3-(3-methylbutyl)-2-oxooxolane-3-carboxylate bromide
CID 44661690
ethyl 4-[(carbamothioylhydrazinylidene)methyl]-5,5-dimethyl-2-oxofuran-3-carboxylate
CID 3827320
methyl 3-(1-ethoxyethylideneamino)oxypropanoate
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ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate
CID 10061059
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 825970
methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
CID 175254872
ethyl 3-[3-(2-carbamoylhydrazinyl)but-2-enyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 5098254
ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate
CID 1097109

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate (CID 40557769) is ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@@]1(CCC(=O)OC)C[C@@](C)(/C(C)=N\NC(N)=S)OC1=O.
What is the InChIKey of ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is XAXRRLALMWOGIE-LCNDUVFQSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-5-23-11(20)15(7-6-10(19)22-4)8-14(3,24-12(15)21)9(2)17-18-13(16)25/h5-8H2,1-4H3,(H3,16,18,25)/b17-9-/t14-,15+/m0/s1.
What are the key properties of ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate?
ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S)-5-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-3-(3-methoxy-3-oxopropyl)-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 40557769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).