ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

C27H26N4O2S — CID 40926917

IUPACethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1
InChIInChI=1S/C27H26N4O2S/c1-4-24-22-13-9-10-14-23(22)27(30(28-24)20-11-7-6-8-12-20)31(21-17-15-19(3)16-18-21)29-25(34-27)26(32)33-5-2/h6-18H,4-5H2,1-3H3/t27-/m1/s1
InChIKeyADOJYSZLMLWXAQ-HHHXNRCGSA-N
MW470.60 g/mol
LogP5.87
Rot. Bonds5

About ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate

ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 40926917) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
PubChem CID40926917
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Nameethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1
InChIInChI=1S/C27H26N4O2S/c1-4-24-22-13-9-10-14-23(22)27(30(28-24)20-11-7-6-8-12-20)31(21-17-15-19(3)16-18-21)29-25(34-27)26(32)33-5-2/h6-18H,4-5H2,1-3H3/t27-/m1/s1
InChIKeyADOJYSZLMLWXAQ-HHHXNRCGSA-N
XLogP5.87
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The IUPAC name of ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 40926917) is ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.
What is the SMILES notation for ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The canonical SMILES for ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)c1ccccc1C(CC)=NN2c1ccccc1.
What is the InChIKey of ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The InChIKey is ADOJYSZLMLWXAQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-4-24-22-13-9-10-14-23(22)27(30(28-24)20-11-7-6-8-12-20)31(21-17-15-19(3)16-18-21)29-25(34-27)26(32)33-5-2/h6-18H,4-5H2,1-3H3/t27-/m1/s1.
What are the key properties of ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate is sourced from PubChem (CID 40926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).