3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C26H25Cl2FN2O4S — CID 91074545

IUPAC3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
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/h6-7,10-12,15,23H,2-5,8-9,13H2,1H3,(H,30,31)
InChIKeyCYFGAMFOYUTCPG-UHFFFAOYSA-N
MW551.47 g/mol
LogP6.56
Rot. Bonds7

About 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 91074545) has the molecular formula C26H25Cl2FN2O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
PubChem CID91074545
Molecular FormulaC26H25Cl2FN2O4S
Molecular Weight551.47 g/mol
Exact Mass550.09
IUPAC Name3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
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/h6-7,10-12,15,23H,2-5,8-9,13H2,1H3,(H,30,31)
InChIKeyCYFGAMFOYUTCPG-UHFFFAOYSA-N
XLogP6.56
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 11353770
[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
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-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762735
3-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 90812366
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
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
(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
5-(1H-benzimidazol-2-ylsulfanyl)-2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 54689583
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-3-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-6-cyclopentyloxane-2,4-dione
CID 11249793

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 91074545) is 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cc(Cl)c(F)cc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The InChIKey is CYFGAMFOYUTCPG-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/h6-7,10-12,15,23H,2-5,8-9,13H2,1H3,(H,30,31).
What are the key properties of 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 551.47 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 91074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).