4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C33H25N3O6S — CID 23731488

IUPAC4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C2C(=O)O)cc1OC
InChIInChI=1S/C33H25N3O6S/c1-41-24-14-13-23(16-25(24)42-2)27-28(31(37)22-11-7-20(18-35)8-12-22)29(21-9-5-19(17-34)6-10-21)36(30(27)33(39)40)32(38)26-4-3-15-43-26/h3-16,27-30H,1-2H3,(H,39,40)
InChIKeyQSZRIXSMHPGXKP-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.44
Rot. Bonds8

About 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23731488) has the molecular formula C33H25N3O6S and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23731488
Molecular FormulaC33H25N3O6S
Molecular Weight591.65 g/mol
Exact Mass591.15
IUPAC Name4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C2C(=O)O)cc1OC
InChIInChI=1S/C33H25N3O6S/c1-41-24-14-13-23(16-25(24)42-2)27-28(31(37)22-11-7-20(18-35)8-12-22)29(21-9-5-19(17-34)6-10-21)36(30(27)33(39)40)32(38)26-4-3-15-43-26/h3-16,27-30H,1-2H3,(H,39,40)
InChIKeyQSZRIXSMHPGXKP-UHFFFAOYSA-N
XLogP5.44
TPSA140.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23731488) is 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is COc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccc(C#N)cc3)N(C(=O)c3cccs3)C2C(=O)O)cc1OC.
What is the InChIKey of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QSZRIXSMHPGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O6S/c1-41-24-14-13-23(16-25(24)42-2)27-28(31(37)22-11-7-20(18-35)8-12-22)29(21-9-5-19(17-34)6-10-21)36(30(27)33(39)40)32(38)26-4-3-15-43-26/h3-16,27-30H,1-2H3,(H,39,40).
What are the key properties of 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 591.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobenzoyl)-5-(4-cyanophenyl)-3-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23731488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).