3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C28H30Cl2N2O4S — CID 90901145

About 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 90901145) has the molecular formula C28H30Cl2N2O4S and a molecular weight of 561.53 g/mol. Its IUPAC name is 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
• PubChem CID: 90901145
• Molecular Formula: C28H30Cl2N2O4S
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
• SMILES: CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(Cl)cc4[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H30Cl2N2O4S/c1-16(2)35-24-10-7-17(13-20(24)30)11-12-28(18-5-3-4-6-18)15-23(33)25(26(34)36-28)37-27-31-21-9-8-19(29)14-22(21)32-27/h7-10,13-14,16,18,25H,3-6,11-12,15H2,1-2H3,(H,31,32)
• InChIKey: CHAUXKRJDOSMFW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

The IUPAC name of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 90901145) is 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

What is the SMILES notation for 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

The canonical SMILES for 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ccc(Cl)cc4[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

The InChIKey is CHAUXKRJDOSMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O4S/c1-16(2)35-24-10-7-17(13-20(24)30)11-12-28(18-5-3-4-6-18)15-23(33)25(26(34)36-28)37-27-31-21-9-8-19(29)14-22(21)32-27/h7-10,13-14,16,18,25H,3-6,11-12,15H2,1-2H3,(H,31,32).

What are the key properties of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?

3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 561.53 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 90901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).