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

C26H20BrClN4O2S — CID 91962592

IUPACethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C26H20BrClN4O2S/c1-2-34-25(33)24-30-32(22-14-12-20(28)13-15-22)26(35-24)17-16-23(18-8-10-19(27)11-9-18)29-31(26)21-6-4-3-5-7-21/h3-17H,2H2,1H3
InChIKeyGGQHSWAEFJWDMK-UHFFFAOYSA-N
MW567.90 g/mol
LogP6.67
Rot. Bonds5

About 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

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 (PubChem CID 91962592) has the molecular formula C26H20BrClN4O2S and a molecular weight of 567.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
PubChem CID91962592
Molecular FormulaC26H20BrClN4O2S
Molecular Weight567.90 g/mol
Exact Mass566.02
IUPAC Nameethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C26H20BrClN4O2S/c1-2-34-25(33)24-30-32(22-14-12-20(28)13-15-22)26(35-24)17-16-23(18-8-10-19(27)11-9-18)29-31(26)21-6-4-3-5-7-21/h3-17H,2H2,1H3
InChIKeyGGQHSWAEFJWDMK-UHFFFAOYSA-N
XLogP6.67
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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 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 (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
CID 94842401
1-[(5S)-4-(3-chlorophenyl)-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 41011050
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 (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
ethyl 4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-carboxylate
CID 44587369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2(C=CC(c3ccc(Br)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of 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?
The InChIKey is GGQHSWAEFJWDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O2S/c1-2-34-25(33)24-30-32(22-14-12-20(28)13-15-22)26(35-24)17-16-23(18-8-10-19(27)11-9-18)29-31(26)21-6-4-3-5-7-21/h3-17H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 567.90 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91962592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).