3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol

C24H28ClNO5S — CID 135775483

About 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol

3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (PubChem CID 135775483) has the molecular formula C24H28ClNO5S and a molecular weight of 478.01 g/mol. Its IUPAC name is 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
• PubChem CID: 135775483
• Molecular Formula: C24H28ClNO5S
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.14
• IUPAC Name: 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
• SMILES: CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccn2)[C@H](CO)S(=O)(=O)C1
• InChI: InChI=1S/C24H28ClNO5S/c1-2-5-18-15-32(30,31)23(14-27)24(18)22(29)10-8-17(21-6-3-4-11-26-21)12-16-7-9-19(28)13-20(16)25/h3-4,6-7,9,11-13,22-23,27-29H,2,5,8,10,14-15H2,1H3/b17-12-/t22-,23+/m1/s1
• InChIKey: HAYRLYPOAFDHMP-IBGZVFEGSA-N
• XLogP: 4.01
• TPSA: 107.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

The IUPAC name of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (CID 135775483) is 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.

What is the SMILES notation for 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

The canonical SMILES for 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccn2)[C@H](CO)S(=O)(=O)C1.

What is the InChIKey of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

The InChIKey is HAYRLYPOAFDHMP-IBGZVFEGSA-N. The full InChI is InChI=1S/C24H28ClNO5S/c1-2-5-18-15-32(30,31)23(14-27)24(18)22(29)10-8-17(21-6-3-4-11-26-21)12-16-7-9-19(28)13-20(16)25/h3-4,6-7,9,11-13,22-23,27-29H,2,5,8,10,14-15H2,1H3/b17-12-/t22-,23+/m1/s1.

What are the key properties of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol has a molecular weight of 478.01 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is sourced from PubChem (CID 135775483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).