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

C29H32ClFN2O4S — CID 91398157

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

3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91398157) has the molecular formula C29H32ClFN2O4S and a molecular weight of 559.10 g/mol. Its IUPAC name is 3-(5-chloro-1-methylbenzimidazol-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-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 91398157
• Molecular Formula: C29H32ClFN2O4S
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.18
• IUPAC Name: 3-(5-chloro-1-methylbenzimidazol-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(=O)O2)cc1F
• InChI: InChI=1S/C29H32ClFN2O4S/c1-17(2)36-25-11-8-18(14-21(25)31)12-13-29(19-6-4-5-7-19)16-24(34)26(27(35)37-29)38-28-32-22-15-20(30)9-10-23(22)33(28)3/h8-11,14-15,17,19,26H,4-7,12-13,16H2,1-3H3
• InChIKey: NGBCPJQNMJCAHI-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 70.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	6.69
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-methylbenzimidazol-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-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (CID 91398157) is 3-(5-chloro-1-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-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(=O)O2)cc1F.

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

The InChIKey is NGBCPJQNMJCAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O4S/c1-17(2)36-25-11-8-18(14-21(25)31)12-13-29(19-6-4-5-7-19)16-24(34)26(27(35)37-29)38-28-32-22-15-20(30)9-10-23(22)33(28)3/h8-11,14-15,17,19,26H,4-7,12-13,16H2,1-3H3.

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

3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 559.10 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91398157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).