[[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C15H11F4N2O5PS — CID 168955156

IUPAC[[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#Cc1c(C(F)(F)P(=O)(O)O)sc2c(OCC3CC3(F)F)cc(C(N)=O)cc12
InChIInChI=1S/C15H11F4N2O5PS/c16-14(17)3-7(14)5-26-10-2-6(13(21)22)1-8-9(4-20)12(28-11(8)10)15(18,19)27(23,24)25/h1-2,7H,3,5H2,(H2,21,22)(H2,23,24,25)
InChIKeyGIJSROJBNIAOGP-UHFFFAOYSA-N
MW438.30 g/mol
LogP3.13
Rot. Bonds6

About [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955156) has the molecular formula C15H11F4N2O5PS and a molecular weight of 438.30 g/mol. Its IUPAC name is [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955156
Molecular FormulaC15H11F4N2O5PS
Molecular Weight438.30 g/mol
Exact Mass438.01
IUPAC Name[[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#Cc1c(C(F)(F)P(=O)(O)O)sc2c(OCC3CC3(F)F)cc(C(N)=O)cc12
InChIInChI=1S/C15H11F4N2O5PS/c16-14(17)3-7(14)5-26-10-2-6(13(21)22)1-8-9(4-20)12(28-11(8)10)15(18,19)27(23,24)25/h1-2,7H,3,5H2,(H2,21,22)(H2,23,24,25)
InChIKeyGIJSROJBNIAOGP-UHFFFAOYSA-N
XLogP3.13
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.13
H-Bond Donors ≤ 53
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-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955156) is [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is N#Cc1c(C(F)(F)P(=O)(O)O)sc2c(OCC3CC3(F)F)cc(C(N)=O)cc12.
What is the InChIKey of [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is GIJSROJBNIAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N2O5PS/c16-14(17)3-7(14)5-26-10-2-6(13(21)22)1-8-9(4-20)12(28-11(8)10)15(18,19)27(23,24)25/h1-2,7H,3,5H2,(H2,21,22)(H2,23,24,25).
What are the key properties of [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 438.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-carbamoyl-3-cyano-7-[(2,2-difluorocyclopropyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).