(1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid

C28H24ClNO4S — CID 171357322

About (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid

(1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 171357322) has the molecular formula C28H24ClNO4S and a molecular weight of 506.02 g/mol. Its IUPAC name is (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 171357322
• Molecular Formula: C28H24ClNO4S
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.11
• IUPAC Name: (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H24ClNO4S/c29-21-12-9-19(10-13-21)18-7-5-17(6-8-18)16-35-24-14-11-20(25(24)28(33)34)15-30-26(31)22-3-1-2-4-23(22)27(30)32/h1-10,12-13,20,24-25H,11,14-16H2,(H,33,34)/t20-,24-,25-/m0/s1
• InChIKey: LEMPBGCFFWGHBZ-OPXMRZJTSA-N
• XLogP: 6.02
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 171357322) is (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

The InChIKey is LEMPBGCFFWGHBZ-OPXMRZJTSA-N. The full InChI is InChI=1S/C28H24ClNO4S/c29-21-12-9-19(10-13-21)18-7-5-17(6-8-18)16-35-24-14-11-20(25(24)28(33)34)15-30-26(31)22-3-1-2-4-23(22)27(30)32/h1-10,12-13,20,24-25H,11,14-16H2,(H,33,34)/t20-,24-,25-/m0/s1.

What are the key properties of (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?

(1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 506.02 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171357322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).