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

C33H30N4O2S — CID 4586958

IUPACethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C33H30N4O2S/c1-4-39-32(38)31-35-37(27-15-9-6-10-16-27)33(40-31)29-18-12-11-17-28(29)30(25-21-19-24(20-22-25)23(2)3)34-36(33)26-13-7-5-8-14-26/h5-23H,4H2,1-3H3
InChIKeyQQNHRCGEDPWMBB-UHFFFAOYSA-N
MW546.70 g/mol
LogP7.32
Rot. Bonds6

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

ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 4586958) has the molecular formula C33H30N4O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

Compound Nameethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
PubChem CID4586958
Molecular FormulaC33H30N4O2S
Molecular Weight546.70 g/mol
Exact Mass546.21
IUPAC Nameethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C33H30N4O2S/c1-4-39-32(38)31-35-37(27-15-9-6-10-16-27)33(40-31)29-18-12-11-17-28(29)30(25-21-19-24(20-22-25)23(2)3)34-36(33)26-13-7-5-8-14-26/h5-23H,4H2,1-3H3
InChIKeyQQNHRCGEDPWMBB-UHFFFAOYSA-N
XLogP7.32
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The IUPAC name of ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 4586958) is ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.
What is the SMILES notation for ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The canonical SMILES for ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The InChIKey is QQNHRCGEDPWMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2S/c1-4-39-32(38)31-35-37(27-15-9-6-10-16-27)33(40-31)29-18-12-11-17-28(29)30(25-21-19-24(20-22-25)23(2)3)34-36(33)26-13-7-5-8-14-26/h5-23H,4H2,1-3H3.
What are the key properties of ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate has a molecular weight of 546.70 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2',4-diphenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is sourced from PubChem (CID 4586958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).