methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate

C16H18N2O5S — CID 51964989

IUPACmethyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C16H18N2O5S/c1-22-13(19)11-2-4-12(5-3-11)23-8-7-18-14(20)16(17-15(18)21)6-9-24-10-16/h2-5H,6-10H2,1H3,(H,17,21)/t16-/m1/s1
InChIKeyDVOXVVXVAIQCHI-MRXNPFEDSA-N
MW350.40 g/mol
LogP1.28
Rot. Bonds5

About methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate

methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate (PubChem CID 51964989) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate
PubChem CID51964989
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1
InChIInChI=1S/C16H18N2O5S/c1-22-13(19)11-2-4-12(5-3-11)23-8-7-18-14(20)16(17-15(18)21)6-9-24-10-16/h2-5H,6-10H2,1H3,(H,17,21)/t16-/m1/s1
InChIKeyDVOXVVXVAIQCHI-MRXNPFEDSA-N
XLogP1.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate with MolForge

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Related Compounds

3-[2-(4-methylphenoxy)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979131
(5S)-3-(2-phenoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30668854
4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile
CID 2548392
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
methyl 5-[[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512391
methyl 5-[[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]methyl]furan-2-carboxylate
CID 30512388
3-[2-(4-propoxyphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7610137
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
3-[2-(4-aminophenoxy)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 94755507
methyl 2-[[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38867882
N-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-diazaspiro[4.5]decan-7-yl]-4-methylbenzamide
CID 123563209
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31574475

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate (CID 51964989) is methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCN2C(=O)N[C@@]3(CCSC3)C2=O)cc1.
What is the InChIKey of methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate?
The InChIKey is DVOXVVXVAIQCHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-22-13(19)11-2-4-12(5-3-11)23-8-7-18-14(20)16(17-15(18)21)6-9-24-10-16/h2-5H,6-10H2,1H3,(H,17,21)/t16-/m1/s1.
What are the key properties of methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate?
methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate has a molecular weight of 350.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzoate is sourced from PubChem (CID 51964989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).