[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid

C25H27BClFO3S — CID 158499472

IUPAC[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
SMILESCCOC(=O)C(C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1)c1cccs1
InChIInChI=1S/C25H27BClFO3S/c1-3-31-25(29)22(24-5-4-12-32-24)14-18(16-26(2)30)13-17-6-8-19(9-7-17)21-15-20(27)10-11-23(21)28/h4-12,15,18,22,30H,3,13-14,16H2,1-2H3/t18-,22?/m1/s1
InChIKeyHRKOYNBMFHOGLQ-ZZWBGTBQSA-N
MW472.82 g/mol
LogP6.72
Rot. Bonds10

About [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid

[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid (PubChem CID 158499472) has the molecular formula C25H27BClFO3S and a molecular weight of 472.82 g/mol. Its IUPAC name is [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
PubChem CID158499472
Molecular FormulaC25H27BClFO3S
Molecular Weight472.82 g/mol
Exact Mass472.14
IUPAC Name[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid
SMILESCCOC(=O)C(C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1)c1cccs1
InChIInChI=1S/C25H27BClFO3S/c1-3-31-25(29)22(24-5-4-12-32-24)14-18(16-26(2)30)13-17-6-8-19(9-7-17)21-15-20(27)10-11-23(21)28/h4-12,15,18,22,30H,3,13-14,16H2,1-2H3/t18-,22?/m1/s1
InChIKeyHRKOYNBMFHOGLQ-ZZWBGTBQSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.82
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
CID 157355060
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
[(2S,4S)-2-[(4-bromophenyl)methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid;[(2S,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(hydroxymethyl)-5-oxopentyl]-methylborinic acid
CID 161098538
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]-5-oxohexyl]-methylborinic acid
CID 158177808
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2-chlorohydrazinyl)-2-methylpentanoate
CID 118190901
[(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate
CID 160741167
ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
CID 149046451
ethyl (2R,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[2-(dimethylamino)ethyl]pentanoate
CID 126684544
[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 158551672
[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
CID 160894241

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid?
The IUPAC name of [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid (CID 158499472) is [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid.
What is the SMILES notation for [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid?
The canonical SMILES for [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid is CCOC(=O)C(C[C@H](CB(C)O)Cc1ccc(-c2cc(Cl)ccc2F)cc1)c1cccs1.
What is the InChIKey of [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid?
The InChIKey is HRKOYNBMFHOGLQ-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H27BClFO3S/c1-3-31-25(29)22(24-5-4-12-32-24)14-18(16-26(2)30)13-17-6-8-19(9-7-17)21-15-20(27)10-11-23(21)28/h4-12,15,18,22,30H,3,13-14,16H2,1-2H3/t18-,22?/m1/s1.
What are the key properties of [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid?
[(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid has a molecular weight of 472.82 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxo-4-thiophen-2-ylpentyl]-methylborinic acid is sourced from PubChem (CID 158499472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).