(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid

C23H20ClNO3S — CID 67257113

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1sccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C23H20ClNO3S/c1-14-17(12-13-29-14)15-6-8-16(9-7-15)22(26)25-20(10-11-21(25)23(27)28)18-4-2-3-5-19(18)24/h2-9,12-13,20-21H,10-11H2,1H3,(H,27,28)/t20-,21+/m1/s1
InChIKeyJYFGGVZKAGJOBZ-RTWAWAEBSA-N
MW425.94 g/mol
LogP5.81
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257113) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257113
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1sccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C23H20ClNO3S/c1-14-17(12-13-29-14)15-6-8-16(9-7-15)22(26)25-20(10-11-21(25)23(27)28)18-4-2-3-5-19(18)24/h2-9,12-13,20-21H,10-11H2,1H3,(H,27,28)/t20-,21+/m1/s1
InChIKeyJYFGGVZKAGJOBZ-RTWAWAEBSA-N
XLogP5.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.81
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-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257113) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid is Cc1sccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JYFGGVZKAGJOBZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-14-17(12-13-29-14)15-6-8-16(9-7-15)22(26)25-20(10-11-21(25)23(27)28)18-4-2-3-5-19(18)24/h2-9,12-13,20-21H,10-11H2,1H3,(H,27,28)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 425.94 g/mol, XLogP of 5.81, 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-(2-methylthiophen-3-yl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).