1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C31H26N4OS — CID 3346000

IUPAC1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H26N4OS/c1-3-23-18-20-24(21-19-23)29-27-16-10-11-17-28(27)31(34(32-29)25-12-6-4-7-13-25)35(26-14-8-5-9-15-26)33-30(37-31)22(2)36/h4-21H,3H2,1-2H3
InChIKeyRIJUCMWVQODFJU-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.79
Rot. Bonds5

About 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3346000) has the molecular formula C31H26N4OS and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3346000
Molecular FormulaC31H26N4OS
Molecular Weight502.64 g/mol
Exact Mass502.18
IUPAC Name1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C31H26N4OS/c1-3-23-18-20-24(21-19-23)29-27-16-10-11-17-28(27)31(34(32-29)25-12-6-4-7-13-25)35(26-14-8-5-9-15-26)33-30(37-31)22(2)36/h4-21H,3H2,1-2H3
InChIKeyRIJUCMWVQODFJU-UHFFFAOYSA-N
XLogP6.79
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3346000) is 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CCc1ccc(C2=NN(c3ccccc3)C3(SC(C(C)=O)=NN3c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is RIJUCMWVQODFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4OS/c1-3-23-18-20-24(21-19-23)29-27-16-10-11-17-28(27)31(34(32-29)25-12-6-4-7-13-25)35(26-14-8-5-9-15-26)33-30(37-31)22(2)36/h4-21H,3H2,1-2H3.
What are the key properties of 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 502.64 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(4-ethylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3346000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).