ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate

C27H25ClN4O2S — CID 40922583

IUPACethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C27H25ClN4O2S/c1-3-34-26(33)25-30-32(23-15-9-19(2)10-16-23)27(35-25)18-17-24(20-11-13-21(28)14-12-20)29-31(27)22-7-5-4-6-8-22/h4-16H,3,17-18H2,1-2H3/t27-/m0/s1
InChIKeyAVZFZJAWPMUNBR-MHZLTWQESA-N
MW505.04 g/mol
LogP6.44
Rot. Bonds5

About ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate

ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate (PubChem CID 40922583) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
PubChem CID40922583
Molecular FormulaC27H25ClN4O2S
Molecular Weight505.04 g/mol
Exact Mass504.14
IUPAC Nameethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C27H25ClN4O2S/c1-3-34-26(33)25-30-32(23-15-9-19(2)10-16-23)27(35-25)18-17-24(20-11-13-21(28)14-12-20)29-31(27)22-7-5-4-6-8-22/h4-16H,3,17-18H2,1-2H3/t27-/m0/s1
InChIKeyAVZFZJAWPMUNBR-MHZLTWQESA-N
XLogP6.44
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.04
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate with MolForge

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Related Compounds

ethyl (5S)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 98311543
1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
CID 41011067
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2954205
2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3823660
ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
CID 44587369
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3724023
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
2-O-ethyl 7-O-methyl (5S)-4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669943
ethyl (5R,7Z)-4-(4-methylphenyl)-8-oxo-9-phenyl-7-(thiophen-2-ylmethylidene)-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxylate
CID 92947543
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605145

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate?
The IUPAC name of ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate (CID 40922583) is ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate.
What is the SMILES notation for ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate?
The canonical SMILES for ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(CCC(c3ccc(Cl)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate?
The InChIKey is AVZFZJAWPMUNBR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-3-34-26(33)25-30-32(23-15-9-19(2)10-16-23)27(35-25)18-17-24(20-11-13-21(28)14-12-20)29-31(27)22-7-5-4-6-8-22/h4-16H,3,17-18H2,1-2H3/t27-/m0/s1.
What are the key properties of ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate?
ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate has a molecular weight of 505.04 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate is sourced from PubChem (CID 40922583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).