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

C26H25Cl2FN2O4S — CID 58762735

IUPAC5-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)c(F)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H25Cl2FN2O4S/c1-34-22-7-6-14(10-17(22)28)8-9-26(15-4-2-3-5-15)13-21(32)23(24(33)35-26)36-25-30-19-11-16(27)18(29)12-20(19)31-25/h6-7,10-12,15,32H,2-5,8-9,13H2,1H3,(H,30,31)
InChIKeyDHBIUJBOWFQUME-UHFFFAOYSA-N
MW551.47 g/mol
LogP7.39
Rot. Bonds7

About 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

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 (PubChem CID 58762735) has the molecular formula C26H25Cl2FN2O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
PubChem CID58762735
Molecular FormulaC26H25Cl2FN2O4S
Molecular Weight551.47 g/mol
Exact Mass550.09
IUPAC Name5-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)c(F)cc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C26H25Cl2FN2O4S/c1-34-22-7-6-14(10-17(22)28)8-9-26(15-4-2-3-5-15)13-21(32)23(24(33)35-26)36-25-30-19-11-16(27)18(29)12-20(19)31-25/h6-7,10-12,15,32H,2-5,8-9,13H2,1H3,(H,30,31)
InChIKeyDHBIUJBOWFQUME-UHFFFAOYSA-N
XLogP7.39
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 68867462
3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91074545
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91174771
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione
CID 91299972
5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 143996146
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nc4cc(Cl)c(F)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is DHBIUJBOWFQUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S/c1-34-22-7-6-14(10-17(22)28)8-9-26(15-4-2-3-5-15)13-21(32)23(24(33)35-26)36-25-30-19-11-16(27)18(29)12-20(19)31-25/h6-7,10-12,15,32H,2-5,8-9,13H2,1H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 551.47 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58762735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).