[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C21H19BrF2NO6PS — CID 175683051

IUPAC[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(Nc1ccc(OCC2CCCO2)cc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C21H19BrF2NO6PS/c22-18-16-10-12(3-8-17(16)33-19(18)21(23,24)32(27,28)29)20(26)25-13-4-6-14(7-5-13)31-11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,26)(H2,27,28,29)
InChIKeyQPUAZJXQRPFHRI-UHFFFAOYSA-N
MW562.33 g/mol
LogP5.70
Rot. Bonds7

About [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683051) has the molecular formula C21H19BrF2NO6PS and a molecular weight of 562.33 g/mol. Its IUPAC name is [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683051
Molecular FormulaC21H19BrF2NO6PS
Molecular Weight562.33 g/mol
Exact Mass560.98
IUPAC Name[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(Nc1ccc(OCC2CCCO2)cc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C21H19BrF2NO6PS/c22-18-16-10-12(3-8-17(16)33-19(18)21(23,24)32(27,28)29)20(26)25-13-4-6-14(7-5-13)31-11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,26)(H2,27,28,29)
InChIKeyQPUAZJXQRPFHRI-UHFFFAOYSA-N
XLogP5.70
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.33
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethoxy)-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 16580872
4-[[(2S)-oxolan-2-yl]methoxy]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7987635
4-(oxolan-2-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 4795558
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
3-fluoro-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 42427188
N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-phenylbenzamide
CID 9294955
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712
N-[4-(oxolan-2-ylmethoxy)phenyl]-4-(2-phenylethoxy)benzamide
CID 4957999

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683051) is [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(Nc1ccc(OCC2CCCO2)cc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is QPUAZJXQRPFHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2NO6PS/c22-18-16-10-12(3-8-17(16)33-19(18)21(23,24)32(27,28)29)20(26)25-13-4-6-14(7-5-13)31-11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,26)(H2,27,28,29).
What are the key properties of [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 562.33 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).