[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

C19H17BrF2NO4PS — CID 168954976

IUPAC[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESCc1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(O)O)sc23)cc1C
InChIInChI=1S/C19H17BrF2NO4PS/c1-9-3-4-11(5-10(9)2)8-27-14-7-12(18(23)24)6-13-15(20)17(29-16(13)14)19(21,22)28(25)26/h3-7,25-26H,8H2,1-2H3,(H2,23,24)
InChIKeyRFAXAFDYIUBJPT-UHFFFAOYSA-N
MW504.29 g/mol
LogP5.30
Rot. Bonds6

About [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168954976) has the molecular formula C19H17BrF2NO4PS and a molecular weight of 504.29 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168954976
Molecular FormulaC19H17BrF2NO4PS
Molecular Weight504.29 g/mol
Exact Mass502.98
IUPAC Name[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESCc1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(O)O)sc23)cc1C
InChIInChI=1S/C19H17BrF2NO4PS/c1-9-3-4-11(5-10(9)2)8-27-14-7-12(18(23)24)6-13-15(20)17(29-16(13)14)19(21,22)28(25)26/h3-7,25-26H,8H2,1-2H3,(H2,23,24)
InChIKeyRFAXAFDYIUBJPT-UHFFFAOYSA-N
XLogP5.30
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.29
LogP ≤ 55.30
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

[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954909
[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine
CID 168955366
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
CID 168955215
[[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
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
4-[(3,4-dimethylphenyl)methoxy]-3,5-difluorobenzoic acid
CID 79880846
3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168954976) is [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is Cc1ccc(COc2cc(C(N)=O)cc3c(Br)c(C(F)(F)P(O)O)sc23)cc1C.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is RFAXAFDYIUBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2NO4PS/c1-9-3-4-11(5-10(9)2)8-27-14-7-12(18(23)24)6-13-15(20)17(29-16(13)14)19(21,22)28(25)26/h3-7,25-26H,8H2,1-2H3,(H2,23,24).
What are the key properties of [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 504.29 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168954976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).