ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

C34H32N4O3S — CID 3982471

About ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 3982471) has the molecular formula C34H32N4O3S and a molecular weight of 576.72 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
• PubChem CID: 3982471
• Molecular Formula: C34H32N4O3S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.22
• IUPAC Name: ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccc(OC)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
• InChI: InChI=1S/C34H32N4O3S/c1-5-41-33(39)32-36-38(27-19-21-28(40-4)22-20-27)34(42-32)30-14-10-9-13-29(30)31(25-17-15-24(16-18-25)23(2)3)35-37(34)26-11-7-6-8-12-26/h6-23H,5H2,1-4H3
• InChIKey: ANNVIDPEBLNZJI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 66.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?

The IUPAC name of ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 3982471) is ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?

The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(OC)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1.

What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?

The InChIKey is ANNVIDPEBLNZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3S/c1-5-41-33(39)32-36-38(27-19-21-28(40-4)22-20-27)34(42-32)30-14-10-9-13-29(30)31(25-17-15-24(16-18-25)23(2)3)35-37(34)26-11-7-6-8-12-26/h6-23H,5H2,1-4H3.

What are the key properties of ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?

ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate has a molecular weight of 576.72 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is sourced from PubChem (CID 3982471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).