ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate

C32H27ClN2O2S2 — CID 124530324

IUPACethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12
InChIInChI=1S/C32H27ClN2O2S2/c1-4-37-30(36)29-34-35(24-15-11-14-23(33)20-24)32(38-29)28-19-10-9-18-27(28)31(39-32,25-16-7-5-12-21(25)2)26-17-8-6-13-22(26)3/h5-20H,4H2,1-3H3/t32-/m0/s1
InChIKeyKTOGOPXSWRLHJU-YTTGMZPUSA-N
MW571.17 g/mol
LogP8.24
Rot. Bonds5

About ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate

ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (PubChem CID 124530324) has the molecular formula C32H27ClN2O2S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
PubChem CID124530324
Molecular FormulaC32H27ClN2O2S2
Molecular Weight571.17 g/mol
Exact Mass570.12
IUPAC Nameethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12
InChIInChI=1S/C32H27ClN2O2S2/c1-4-37-30(36)29-34-35(24-15-11-14-23(33)20-24)32(38-29)28-19-10-9-18-27(28)31(39-32,25-16-7-5-12-21(25)2)26-17-8-6-13-22(26)3/h5-20H,4H2,1-3H3/t32-/m0/s1
InChIKeyKTOGOPXSWRLHJU-YTTGMZPUSA-N
XLogP8.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.17
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-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)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530305
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
ethyl (5R)-4-(4-bromophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124598150
ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
CID 5079169
1-[(5S)-4-(4-bromophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 124530317
1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 98473597
[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 5238177
1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 99674290
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
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The IUPAC name of ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (CID 124530324) is ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.
What is the SMILES notation for ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The canonical SMILES for ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(c1ccccc1C)(c1ccccc1C)c1ccccc12.
What is the InChIKey of ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The InChIKey is KTOGOPXSWRLHJU-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H27ClN2O2S2/c1-4-37-30(36)29-34-35(24-15-11-14-23(33)20-24)32(38-29)28-19-10-9-18-27(28)31(39-32,25-16-7-5-12-21(25)2)26-17-8-6-13-22(26)3/h5-20H,4H2,1-3H3/t32-/m0/s1.
What are the key properties of ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate has a molecular weight of 571.17 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is sourced from PubChem (CID 124530324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).