[[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C16H12BrF2N2O4PS — CID 168955100

IUPAC[[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCc1cccnc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H12BrF2N2O4PS/c17-13-11-6-10(15(22)21-8-9-2-1-5-20-7-9)3-4-12(11)27-14(13)16(18,19)26(23,24)25/h1-7H,8H2,(H,21,22)(H2,23,24,25)
InChIKeyOXQKETJQRIOCRK-UHFFFAOYSA-N
MW477.22 g/mol
LogP4.22
Rot. Bonds5

About [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955100) has the molecular formula C16H12BrF2N2O4PS and a molecular weight of 477.22 g/mol. Its IUPAC name is [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955100
Molecular FormulaC16H12BrF2N2O4PS
Molecular Weight477.22 g/mol
Exact Mass475.94
IUPAC Name[[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCc1cccnc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H12BrF2N2O4PS/c17-13-11-6-10(15(22)21-8-9-2-1-5-20-7-9)3-4-12(11)27-14(13)16(18,19)26(23,24)25/h1-7H,8H2,(H,21,22)(H2,23,24,25)
InChIKeyOXQKETJQRIOCRK-UHFFFAOYSA-N
XLogP4.22
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.22
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955100) is [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NCc1cccnc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is OXQKETJQRIOCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N2O4PS/c17-13-11-6-10(15(22)21-8-9-2-1-5-20-7-9)3-4-12(11)27-14(13)16(18,19)26(23,24)25/h1-7H,8H2,(H,21,22)(H2,23,24,25).
What are the key properties of [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 477.22 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-(pyridin-3-ylmethylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).