5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C23H28ClNO3S — CID 123819030

About 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 123819030) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 123819030
• Molecular Formula: C23H28ClNO3S
• Molecular Weight: 434.00 g/mol
• Exact Mass: 433.15
• IUPAC Name: 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCc1cc(C=C[C@H]2C(O)C[C@@H](Cl)C2CCCc2ccc(C(=O)O)s2)ccn1
• InChI: InChI=1S/C23H28ClNO3S/c1-2-4-16-13-15(11-12-25-16)7-9-19-18(20(24)14-21(19)26)6-3-5-17-8-10-22(29-17)23(27)28/h7-13,18-21,26H,2-6,14H2,1H3,(H,27,28)/t18?,19-,20-,21?/m1/s1
• InChIKey: UXVFOUCAAHXZKV-JWFWCLOMSA-N
• XLogP: 5.43
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.00
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 123819030) is 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is CCCc1cc(C=C[C@H]2C(O)C[C@@H](Cl)C2CCCc2ccc(C(=O)O)s2)ccn1.

What is the InChIKey of 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is UXVFOUCAAHXZKV-JWFWCLOMSA-N. The full InChI is InChI=1S/C23H28ClNO3S/c1-2-4-16-13-15(11-12-25-16)7-9-19-18(20(24)14-21(19)26)6-3-5-17-8-10-22(29-17)23(27)28/h7-13,18-21,26H,2-6,14H2,1H3,(H,27,28)/t18?,19-,20-,21?/m1/s1.

What are the key properties of 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 434.00 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123819030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).