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

C26H21BrN4O2S — CID 98588416

IUPACmethyl (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
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C26H21BrN4O2S/c1-18-8-14-22(15-9-18)31-26(34-24(29-31)25(32)33-2)17-16-23(19-10-12-20(27)13-11-19)28-30(26)21-6-4-3-5-7-21/h3-17H,1-2H3/t26-/m1/s1
InChIKeyRCINUCZKKLPOPS-AREMUKBSSA-N
MW533.45 g/mol
LogP5.93
Rot. Bonds4

About 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

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 (PubChem CID 98588416) has the molecular formula C26H21BrN4O2S and a molecular weight of 533.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98588416
Molecular FormulaC26H21BrN4O2S
Molecular Weight533.45 g/mol
Exact Mass532.06
IUPAC Namemethyl (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
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C26H21BrN4O2S/c1-18-8-14-22(15-9-18)31-26(34-24(29-31)25(32)33-2)17-16-23(19-10-12-20(27)13-11-19)28-30(26)21-6-4-3-5-7-21/h3-17H,1-2H3/t26-/m1/s1
InChIKeyRCINUCZKKLPOPS-AREMUKBSSA-N
XLogP5.93
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(3-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98588414
methyl (5R)-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 98379064
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
dimethyl (5R)-8-methyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40937914
methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
CID 4540134
ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 4261672
dimethyl 4-(4-bromophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605126
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 41011101
7-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)-8-oxo-N,9-diphenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-ene-2-carboxamide
CID 5000308
1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 92510802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of 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?
The InChIKey is RCINUCZKKLPOPS-AREMUKBSSA-N. The full InChI is InChI=1S/C26H21BrN4O2S/c1-18-8-14-22(15-9-18)31-26(34-24(29-31)25(32)33-2)17-16-23(19-10-12-20(27)13-11-19)28-30(26)21-6-4-3-5-7-21/h3-17H,1-2H3/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 533.45 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98588416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).