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

C34H32N4O3S — CID 92907446

IUPACethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=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/t34-/m0/s1
InChIKeyANNVIDPEBLNZJI-UMSFTDKQSA-N
MW576.72 g/mol
LogP7.33
Rot. Bonds7

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

ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (PubChem CID 92907446) has the molecular formula C34H32N4O3S and a molecular weight of 576.72 g/mol. Its IUPAC name is ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
PubChem CID92907446
Molecular FormulaC34H32N4O3S
Molecular Weight576.72 g/mol
Exact Mass576.22
IUPAC Nameethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1
InChIInChI=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/t34-/m0/s1
InChIKeyANNVIDPEBLNZJI-UMSFTDKQSA-N
XLogP7.33
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
methyl (5S)-4-(4-methoxyphenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40852904
1-[(5S)-4'-(4-ethylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 25277138
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
ethyl (5R)-4-(4-bromophenyl)-4'-phenylspiro[1,3,4-thiadiazole-5,1'-2H-phthalazine]-2-carboxylate
CID 94842401
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40849849
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 124529781
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-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 (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate (CID 92907446) is ethyl (5S)-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 (5S)-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 (5S)-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)[C@]2(S1)c1ccccc1C(c1ccc(C(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
The InChIKey is ANNVIDPEBLNZJI-UMSFTDKQSA-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/t34-/m0/s1.
What are the key properties of ethyl (5S)-4-(4-methoxyphenyl)-2'-phenyl-4'-(4-propan-2-ylphenyl)spiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate?
ethyl (5S)-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 (5S)-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 92907446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).