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

C16H19BrF2NO6PS — CID 168954819

IUPAC[[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCOCCN(CCOC)C(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H19BrF2NO6PS/c1-25-7-5-20(6-8-26-2)15(21)10-3-4-12-11(9-10)13(17)14(28-12)16(18,19)27(22,23)24/h3-4,9H,5-8H2,1-2H3,(H2,22,23,24)
InChIKeyWQPJDWTTWYFFFX-UHFFFAOYSA-N
MW502.27 g/mol
LogP3.63
Rot. Bonds9

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

[[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954819) has the molecular formula C16H19BrF2NO6PS and a molecular weight of 502.27 g/mol. Its IUPAC name is [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168954819
Molecular FormulaC16H19BrF2NO6PS
Molecular Weight502.27 g/mol
Exact Mass500.98
IUPAC Name[[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCOCCN(CCOC)C(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H19BrF2NO6PS/c1-25-7-5-20(6-8-26-2)15(21)10-3-4-12-11(9-10)13(17)14(28-12)16(18,19)27(22,23)24/h3-4,9H,5-8H2,1-2H3,(H2,22,23,24)
InChIKeyWQPJDWTTWYFFFX-UHFFFAOYSA-N
XLogP3.63
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.27
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954819) is [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is COCCN(CCOC)C(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is WQPJDWTTWYFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2NO6PS/c1-25-7-5-20(6-8-26-2)15(21)10-3-4-12-11(9-10)13(17)14(28-12)16(18,19)27(22,23)24/h3-4,9H,5-8H2,1-2H3,(H2,22,23,24).
What are the key properties of [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 502.27 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[bis(2-methoxyethyl)carbamoyl]-3-bromo-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).