5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

C28H30Cl2N2O4S — CID 58762305

IUPAC5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(Cl)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=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/h7-10,13-14,16,18,33H,3-6,11-12,15H2,1-2H3,(H,31,32)
InChIKeyKJSOKGDHMHKTKZ-UHFFFAOYSA-N
MW561.53 g/mol
LogP8.03
Rot. Bonds8

About 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58762305) has the molecular formula C28H30Cl2N2O4S and a molecular weight of 561.53 g/mol. Its IUPAC name is 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762305
Molecular FormulaC28H30Cl2N2O4S
Molecular Weight561.53 g/mol
Exact Mass560.13
IUPAC Name5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(Cl)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=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/h7-10,13-14,16,18,33H,3-6,11-12,15H2,1-2H3,(H,31,32)
InChIKeyKJSOKGDHMHKTKZ-UHFFFAOYSA-N
XLogP8.03
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58762305) is 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4ccc(Cl)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
The InChIKey is KJSOKGDHMHKTKZ-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/h7-10,13-14,16,18,33H,3-6,11-12,15H2,1-2H3,(H,31,32).
What are the key properties of 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?
5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 561.53 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58762305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).