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

C34H31ClN2O2S2 — CID 124530305

IUPACethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(c1ccc(CC)cc1)(c1ccc(CC)cc1)c1ccccc12
InChIInChI=1S/C34H31ClN2O2S2/c1-4-23-14-18-25(19-15-23)33(26-20-16-24(5-2)17-21-26)29-12-7-8-13-30(29)34(41-33)37(28-11-9-10-27(35)22-28)36-31(40-34)32(38)39-6-3/h7-22H,4-6H2,1-3H3/t34-/m1/s1
InChIKeyWQKMYVRYERISMN-UUWRZZSWSA-N
MW599.22 g/mol
LogP8.74
Rot. Bonds7

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

ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (PubChem CID 124530305) has the molecular formula C34H31ClN2O2S2 and a molecular weight of 599.22 g/mol. Its IUPAC name is ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
PubChem CID124530305
Molecular FormulaC34H31ClN2O2S2
Molecular Weight599.22 g/mol
Exact Mass598.15
IUPAC Nameethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(c1ccc(CC)cc1)(c1ccc(CC)cc1)c1ccccc12
InChIInChI=1S/C34H31ClN2O2S2/c1-4-23-14-18-25(19-15-23)33(26-20-16-24(5-2)17-21-26)29-12-7-8-13-30(29)34(41-33)37(28-11-9-10-27(35)22-28)36-31(40-34)32(38)39-6-3/h7-22H,4-6H2,1-3H3/t34-/m1/s1
InChIKeyWQKMYVRYERISMN-UUWRZZSWSA-N
XLogP8.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.22
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530324
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)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
[(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-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
CID 5079169
1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 99674290
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 91962596
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
1-[(5S)-4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 98167287
[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 90481290

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The IUPAC name of ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate (CID 124530305) is ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate.
What is the SMILES notation for ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The canonical SMILES for ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(c1ccc(CC)cc1)(c1ccc(CC)cc1)c1ccccc12.
What is the InChIKey of ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
The InChIKey is WQKMYVRYERISMN-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H31ClN2O2S2/c1-4-23-14-18-25(19-15-23)33(26-20-16-24(5-2)17-21-26)29-12-7-8-13-30(29)34(41-33)37(28-11-9-10-27(35)22-28)36-31(40-34)32(38)39-6-3/h7-22H,4-6H2,1-3H3/t34-/m1/s1.
What are the key properties of ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate?
ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate has a molecular weight of 599.22 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate is sourced from PubChem (CID 124530305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).