[(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate

C22H22N2O3S — CID 132606081

IUPAC[(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate
SMILESCC(=O)O[C@H]1CS[C@@H](c2ccc(C)cc2)[C@]12C(=O)N(c1ccccc1)N=C2C
InChIInChI=1S/C22H22N2O3S/c1-14-9-11-17(12-10-14)20-22(19(13-28-20)27-16(3)25)15(2)23-24(21(22)26)18-7-5-4-6-8-18/h4-12,19-20H,13H2,1-3H3/t19-,20-,22+/m0/s1
InChIKeyMWYWTNTVBNZLCW-JAXLGGSGSA-N
MW394.50 g/mol
LogP4.12
Rot. Bonds3

About [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate

[(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate (PubChem CID 132606081) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate.

Molecular Properties

Compound Name[(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate
PubChem CID132606081
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate
SMILESCC(=O)O[C@H]1CS[C@@H](c2ccc(C)cc2)[C@]12C(=O)N(c1ccccc1)N=C2C
InChIInChI=1S/C22H22N2O3S/c1-14-9-11-17(12-10-14)20-22(19(13-28-20)27-16(3)25)15(2)23-24(21(22)26)18-7-5-4-6-8-18/h4-12,19-20H,13H2,1-3H3/t19-,20-,22+/m0/s1
InChIKeyMWYWTNTVBNZLCW-JAXLGGSGSA-N
XLogP4.12
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate with MolForge

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Related Compounds

(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one
CID 132531756
(6S,10S)-6,10-bis(4-methoxyphenyl)-1-methyl-3-phenyl-8-sulfanylidene-2,3,7,9-tetrazaspiro[4.5]dec-1-en-4-one
CID 139213709
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
(4S)-4-[(4S)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-phenylpyrazol-3-one
CID 124808631
(6R,10S)-1-methyl-6,10-bis(4-nitrophenyl)-3-phenyl-2,3,7,9-tetrazaspiro[4.5]dec-1-ene-4,8-dione
CID 71553118
(6R,12S)-8-methyl-6,10,12-triphenyl-3-oxa-9,10,13-triazadispiro[4.1.47.25]tridec-8-ene-4,11-dione
CID 177479430
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one
CID 43835440

Frequently Asked Questions

What is the IUPAC name of [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate?
The IUPAC name of [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate (CID 132606081) is [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate.
What is the SMILES notation for [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate?
The canonical SMILES for [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate is CC(=O)O[C@H]1CS[C@@H](c2ccc(C)cc2)[C@]12C(=O)N(c1ccccc1)N=C2C.
What is the InChIKey of [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate?
The InChIKey is MWYWTNTVBNZLCW-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-9-11-17(12-10-14)20-22(19(13-28-20)27-16(3)25)15(2)23-24(21(22)26)18-7-5-4-6-8-18/h4-12,19-20H,13H2,1-3H3/t19-,20-,22+/m0/s1.
What are the key properties of [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate?
[(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate has a molecular weight of 394.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,9R)-1-methyl-6-(4-methylphenyl)-4-oxo-3-phenyl-7-thia-2,3-diazaspiro[4.4]non-1-en-9-yl] acetate is sourced from PubChem (CID 132606081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).