3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione

C31H36ClFN2O4S — CID 11353770

About 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione

3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 11353770) has the molecular formula C31H36ClFN2O4S and a molecular weight of 587.16 g/mol. Its IUPAC name is 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 11353770
• Molecular Formula: C31H36ClFN2O4S
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
• SMILES: CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F
• InChI: InChI=1S/C31H36ClFN2O4S/c1-18(2)35-25-11-10-22(32)16-24(25)34-30(35)40-28-26(36)17-31(39-29(28)37,21-7-5-6-8-21)14-13-20-9-12-27(23(33)15-20)38-19(3)4/h9-12,15-16,18-19,21,28H,5-8,13-14,17H2,1-4H3
• InChIKey: KEYDJVPFZIWRQS-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 70.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

The IUPAC name of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (CID 11353770) is 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F.

What is the InChIKey of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

The InChIKey is KEYDJVPFZIWRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O4S/c1-18(2)35-25-11-10-22(32)16-24(25)34-30(35)40-28-26(36)17-31(39-29(28)37,21-7-5-6-8-21)14-13-20-9-12-27(23(33)15-20)38-19(3)4/h9-12,15-16,18-19,21,28H,5-8,13-14,17H2,1-4H3.

What are the key properties of 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 587.16 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).