ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate

C22H21N3O3S — CID 71507753

IUPACethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate
SMILESCCOC(=O)[C@H]1NC(=S)[C@@]2(C(=O)N(c3ccccc3)N=C2C)[C@H]1c1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-3-28-19(26)18-17(15-10-6-4-7-11-15)22(20(29)23-18)14(2)24-25(21(22)27)16-12-8-5-9-13-16/h4-13,17-18H,3H2,1-2H3,(H,23,29)/t17-,18-,22-/m0/s1
InChIKeyNSASPGDTKZEYLL-SPEDKVCISA-N
MW407.50 g/mol
LogP3.04
Rot. Bonds4

About ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate

ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate (PubChem CID 71507753) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate
PubChem CID71507753
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Nameethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate
SMILESCCOC(=O)[C@H]1NC(=S)[C@@]2(C(=O)N(c3ccccc3)N=C2C)[C@H]1c1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-3-28-19(26)18-17(15-10-6-4-7-11-15)22(20(29)23-18)14(2)24-25(21(22)27)16-12-8-5-9-13-16/h4-13,17-18H,3H2,1-2H3,(H,23,29)/t17-,18-,22-/m0/s1
InChIKeyNSASPGDTKZEYLL-SPEDKVCISA-N
XLogP3.04
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
ethyl 2-[4-(cyanomethyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 70677471
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950
diethyl (5R,6R,10S)-10-(3-bromophenyl)-1-methyl-4-oxo-3-phenyl-2,3-diazaspiro[4.5]deca-1,7-diene-6,7-dicarboxylate
CID 139200619
ethyl (2R)-2-[(4S)-3-methyl-4-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]-3-oxobutanoate
CID 27276503
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
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 42555134
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate?
The IUPAC name of ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate (CID 71507753) is ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate.
What is the SMILES notation for ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate?
The canonical SMILES for ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate is CCOC(=O)[C@H]1NC(=S)[C@@]2(C(=O)N(c3ccccc3)N=C2C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate?
The InChIKey is NSASPGDTKZEYLL-SPEDKVCISA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-28-19(26)18-17(15-10-6-4-7-11-15)22(20(29)23-18)14(2)24-25(21(22)27)16-12-8-5-9-13-16/h4-13,17-18H,3H2,1-2H3,(H,23,29)/t17-,18-,22-/m0/s1.
What are the key properties of ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate?
ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8S,9R)-1-methyl-4-oxo-3,9-diphenyl-6-sulfanylidene-2,3,7-triazaspiro[4.4]non-1-ene-8-carboxylate is sourced from PubChem (CID 71507753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).