(2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid

C22H18ClNO3S — CID 67256056

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C22H18ClNO3S/c23-18-4-2-1-3-17(18)19-9-10-20(22(26)27)24(19)21(25)15-7-5-14(6-8-15)16-11-12-28-13-16/h1-8,11-13,19-20H,9-10H2,(H,26,27)/t19-,20+/m1/s1
InChIKeyCQOVOQQNYXPEKR-UXHICEINSA-N
MW411.91 g/mol
LogP5.50
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67256056) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID67256056
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C22H18ClNO3S/c23-18-4-2-1-3-17(18)19-9-10-20(22(26)27)24(19)21(25)15-7-5-14(6-8-15)16-11-12-28-13-16/h1-8,11-13,19-20H,9-10H2,(H,26,27)/t19-,20+/m1/s1
InChIKeyCQOVOQQNYXPEKR-UXHICEINSA-N
XLogP5.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid (CID 67256056) is (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CQOVOQQNYXPEKR-UXHICEINSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c23-18-4-2-1-3-17(18)19-9-10-20(22(26)27)24(19)21(25)15-7-5-14(6-8-15)16-11-12-28-13-16/h1-8,11-13,19-20H,9-10H2,(H,26,27)/t19-,20+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 411.91 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-(4-thiophen-3-ylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).