[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

C17H14BrF2N2O5PS2 — CID 168955176

IUPAC[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESCS(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(O)O)sc23)cn1
InChIInChI=1S/C17H14BrF2N2O5PS2/c1-30(26)12-3-2-8(6-22-12)7-27-11-5-9(16(21)23)4-10-13(18)15(29-14(10)11)17(19,20)28(24)25/h2-6,24-25H,7H2,1H3,(H2,21,23)
InChIKeyHVCUGDBVCRVORJ-UHFFFAOYSA-N
MW539.32 g/mol
LogP3.82
Rot. Bonds7

About [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168955176) has the molecular formula C17H14BrF2N2O5PS2 and a molecular weight of 539.32 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168955176
Molecular FormulaC17H14BrF2N2O5PS2
Molecular Weight539.32 g/mol
Exact Mass537.92
IUPAC Name[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESCS(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(O)O)sc23)cn1
InChIInChI=1S/C17H14BrF2N2O5PS2/c1-30(26)12-3-2-8(6-22-12)7-27-11-5-9(16(21)23)4-10-13(18)15(29-14(10)11)17(19,20)28(24)25/h2-6,24-25H,7H2,1H3,(H2,21,23)
InChIKeyHVCUGDBVCRVORJ-UHFFFAOYSA-N
XLogP3.82
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.32
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954909
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine
CID 168955366
[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
CID 168954938
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
6-methylsulfinylpyridine-3-carboxamide
CID 119092995
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955428
[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium
CID 168954831
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168955176) is [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is CS(=O)c1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(O)O)sc23)cn1.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is HVCUGDBVCRVORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N2O5PS2/c1-30(26)12-3-2-8(6-22-12)7-27-11-5-9(16(21)23)4-10-13(18)15(29-14(10)11)17(19,20)28(24)25/h2-6,24-25H,7H2,1H3,(H2,21,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 539.32 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168955176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).