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

C16H13BrF2N3O5PS2 — CID 168954909

IUPAC[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESNC(=O)c1cc(OCc2ccc(S(N)=O)nc2)c2sc(C(F)(F)P(O)O)c(Br)c2c1
InChIInChI=1S/C16H13BrF2N3O5PS2/c17-12-9-3-8(15(20)23)4-10(13(9)29-14(12)16(18,19)28(24)25)27-6-7-1-2-11(22-5-7)30(21)26/h1-5,24-25H,6,21H2,(H2,20,23)
InChIKeyWWOJDSKXPNEKLX-UHFFFAOYSA-N
MW540.30 g/mol
LogP3.06
Rot. Bonds7

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

[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168954909) has the molecular formula C16H13BrF2N3O5PS2 and a molecular weight of 540.30 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168954909
Molecular FormulaC16H13BrF2N3O5PS2
Molecular Weight540.30 g/mol
Exact Mass538.92
IUPAC Name[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESNC(=O)c1cc(OCc2ccc(S(N)=O)nc2)c2sc(C(F)(F)P(O)O)c(Br)c2c1
InChIInChI=1S/C16H13BrF2N3O5PS2/c17-12-9-3-8(15(20)23)4-10(13(9)29-14(12)16(18,19)28(24)25)27-6-7-1-2-11(22-5-7)30(21)26/h1-5,24-25H,6,21H2,(H2,20,23)
InChIKeyWWOJDSKXPNEKLX-UHFFFAOYSA-N
XLogP3.06
TPSA148.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.30
LogP ≤ 53.06
H-Bond Donors ≤ 54
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-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[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
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-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium
CID 168954831
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
4-[(6-hydrazinyl-3-pyridinyl)methoxy]benzamide
CID 62244712

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168954909) is [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is NC(=O)c1cc(OCc2ccc(S(N)=O)nc2)c2sc(C(F)(F)P(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is WWOJDSKXPNEKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N3O5PS2/c17-12-9-3-8(15(20)23)4-10(13(9)29-14(12)16(18,19)28(24)25)27-6-7-1-2-11(22-5-7)30(21)26/h1-5,24-25H,6,21H2,(H2,20,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 540.30 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168954909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).