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

C28H27BrN4O2S — CID 98311543

IUPACethyl (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
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1
InChIInChI=1S/C28H27BrN4O2S/c1-4-35-27(34)26-31-33(23-14-12-21(29)13-15-23)28(36-26)17-16-25(24-18-19(2)10-11-20(24)3)30-32(28)22-8-6-5-7-9-22/h5-15,18H,4,16-17H2,1-3H3/t28-/m0/s1
InChIKeySKELMDGMRJJWBP-NDEPHWFRSA-N
MW563.52 g/mol
LogP6.85
Rot. Bonds5

About 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

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 (PubChem CID 98311543) has the molecular formula C28H27BrN4O2S and a molecular weight of 563.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID98311543
Molecular FormulaC28H27BrN4O2S
Molecular Weight563.52 g/mol
Exact Mass562.10
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1
InChIInChI=1S/C28H27BrN4O2S/c1-4-35-27(34)26-31-33(23-14-12-21(29)13-15-23)28(36-26)17-16-25(24-18-19(2)10-11-20(24)3)30-32(28)22-8-6-5-7-9-22/h5-15,18H,4,16-17H2,1-3H3/t28-/m0/s1
InChIKeySKELMDGMRJJWBP-NDEPHWFRSA-N
XLogP6.85
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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

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
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 (5R)-4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124598150
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
CID 94842401
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
methyl 8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962619
methyl (5R)-8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98588416
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 (5S)-7-acetyl-8-methyl-4-(2-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2004271
2-O-ethyl 7-O-methyl (5S)-8-methyl-4,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 2001875
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(CCC(c3cc(C)ccc3C)=NN2c2ccccc2)S1.
What is the InChIKey of 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?
The InChIKey is SKELMDGMRJJWBP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27BrN4O2S/c1-4-35-27(34)26-31-33(23-14-12-21(29)13-15-23)28(36-26)17-16-25(24-18-19(2)10-11-20(24)3)30-32(28)22-8-6-5-7-9-22/h5-15,18H,4,16-17H2,1-3H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.52 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98311543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).