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

C31H37ClFN2O4S+ — CID 172836522

IUPAC(6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C([S+](c3nc4ccc(Cl)cc4[nH]3)C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C31H36ClFN2O4S/c1-18(2)38-27-12-9-20(15-23(27)33)13-14-31(21-7-5-6-8-21)17-26(36)28(29(37)39-31)40(19(3)4)30-34-24-11-10-22(32)16-25(24)35-30/h9-12,15-16,18-19,21H,5-8,13-14,17H2,1-4H3,(H-,34,35,36,37)/p+1
InChIKeyWFJFBVBMKLGWRR-UHFFFAOYSA-O
MW588.17 g/mol
LogP7.81
Rot. Bonds9

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

(6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium (PubChem CID 172836522) has the molecular formula C31H37ClFN2O4S+ and a molecular weight of 588.17 g/mol. Its IUPAC name is (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium.

Molecular Properties

Compound Name(6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium
PubChem CID172836522
Molecular FormulaC31H37ClFN2O4S+
Molecular Weight588.17 g/mol
Exact Mass587.21
IUPAC Name(6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C([S+](c3nc4ccc(Cl)cc4[nH]3)C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C31H36ClFN2O4S/c1-18(2)38-27-12-9-20(15-23(27)33)13-14-31(21-7-5-6-8-21)17-26(36)28(29(37)39-31)40(19(3)4)30-34-24-11-10-22(32)16-25(24)35-30/h9-12,15-16,18-19,21H,5-8,13-14,17H2,1-4H3,(H-,34,35,36,37)/p+1
InChIKeyWFJFBVBMKLGWRR-UHFFFAOYSA-O
XLogP7.81
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.17
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 23654075
(3S,4R)-4-(5-Chloro-1H-benzoimidazol-2-ylsulfanyl)-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
CID 44564292
6-chloro-2-[(2-phenylmethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 145984831
2-[[6-chloro-5-(3-fluoro-4-phenylmethoxyphenyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387146
[5-(4-Benzyloxy-3-fluoro-phenyl)-6-chloro-1H-benzimidazol-2-ylsulfanyl]-acetic acid tert-butyl ester
CID 58387185
3-(5-Chloro-1-isopropyl-1H-benzoimidazol-2-ylmethyl)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxy-phenyl)-ethyl]-4-hydroxy-5,6-dihydro-pyran-2-one
CID 58762268
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762337
5-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762376
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
CID 58762393
5-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 58762437
5-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762735
5-[1-(1H-benzimidazol-2-yl)ethyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 68866356

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium?
The IUPAC name of (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium (CID 172836522) is (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium.
What is the SMILES notation for (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium?
The canonical SMILES for (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C([S+](c3nc4ccc(Cl)cc4[nH]3)C(C)C)C(=O)O2)cc1F.
What is the InChIKey of (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium?
The InChIKey is WFJFBVBMKLGWRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36ClFN2O4S/c1-18(2)38-27-12-9-20(15-23(27)33)13-14-31(21-7-5-6-8-21)17-26(36)28(29(37)39-31)40(19(3)4)30-34-24-11-10-22(32)16-25(24)35-30/h9-12,15-16,18-19,21H,5-8,13-14,17H2,1-4H3,(H-,34,35,36,37)/p+1.
What are the key properties of (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium?
(6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium has a molecular weight of 588.17 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1H-benzimidazol-2-yl)-[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-propan-2-ylsulfanium is sourced from PubChem (CID 172836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).