[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C23H17BrF2NO5PS — CID 175683045

IUPAC[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCN(C(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H17BrF2NO5PS/c1-27(15-6-5-9-17(13-15)32-16-7-3-2-4-8-16)22(28)14-10-11-19-18(12-14)20(24)21(34-19)23(25,26)33(29,30)31/h2-13H,1H3,(H2,29,30,31)
InChIKeyOVWNTFFJGKTJCP-UHFFFAOYSA-N
MW568.33 g/mol
LogP6.96
Rot. Bonds6

About [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683045) has the molecular formula C23H17BrF2NO5PS and a molecular weight of 568.33 g/mol. Its IUPAC name is [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683045
Molecular FormulaC23H17BrF2NO5PS
Molecular Weight568.33 g/mol
Exact Mass566.97
IUPAC Name[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCN(C(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H17BrF2NO5PS/c1-27(15-6-5-9-17(13-15)32-16-7-3-2-4-8-16)22(28)14-10-11-19-18(12-14)20(24)21(34-19)23(25,26)33(29,30)31/h2-13H,1H3,(H2,29,30,31)
InChIKeyOVWNTFFJGKTJCP-UHFFFAOYSA-N
XLogP6.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.33
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683081
[[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683147
4-(4-methoxyphenoxy)-N-(3-methoxyphenyl)-N-methylbenzamide
CID 127038740
4-[(3-methoxyphenyl)-methylcarbamoyl]benzoic acid
CID 62003468
4-(4-fluorophenoxy)-N-methyl-N-phenylbenzamide
CID 25491019
N-methyl-N-[3-(N-methylanilino)phenyl]benzamide
CID 129066255
N-methyl-N-(3-propan-2-yloxyphenyl)-4-(trifluoromethyl)benzamide
CID 70618728
4-methoxy-N-(3-methoxyphenyl)-N-methylbenzamide
CID 23508483
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
CID 115165495
ethane;N-methyl-N-[3-(N-methylanilino)phenyl]benzamide;N-methyl-3-(N-methylanilino)-N-phenylbenzamide
CID 161374433
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683045) is [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CN(C(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is OVWNTFFJGKTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2NO5PS/c1-27(15-6-5-9-17(13-15)32-16-7-3-2-4-8-16)22(28)14-10-11-19-18(12-14)20(24)21(34-19)23(25,26)33(29,30)31/h2-13H,1H3,(H2,29,30,31).
What are the key properties of [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 568.33 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).