6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione

C28H30ClN3O5S — CID 90770712

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione (PubChem CID 90770712) has the molecular formula C28H30ClN3O5S and a molecular weight of 556.08 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 90770712
• Molecular Formula: C28H30ClN3O5S
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.16
• IUPAC Name: 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3ncc(-c4cccnc4)[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O5S/c1-35-23-13-24(36-2)20(29)12-17(23)9-10-28(19-7-3-4-8-19)14-22(33)25(26(34)37-28)38-27-31-16-21(32-27)18-6-5-11-30-15-18/h5-6,11-13,15-16,19,25H,3-4,7-10,14H2,1-2H3,(H,31,32)
• InChIKey: FSHPZNSPDLMBPU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione (CID 90770712) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3ncc(-c4cccnc4)[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione?

The InChIKey is FSHPZNSPDLMBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O5S/c1-35-23-13-24(36-2)20(29)12-17(23)9-10-28(19-7-3-4-8-19)14-22(33)25(26(34)37-28)38-27-31-16-21(32-27)18-6-5-11-30-15-18/h5-6,11-13,15-16,19,25H,3-4,7-10,14H2,1-2H3,(H,31,32).

What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione?

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 556.08 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 90770712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).