[[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C15H12F5N2O5PS — CID 168954973

IUPAC[[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#Cc1c(C(F)(F)P(=O)(O)O)sc2c(OCCCC(F)(F)F)cc(C(N)=O)cc12
InChIInChI=1S/C15H12F5N2O5PS/c16-14(17,18)2-1-3-27-10-5-7(13(22)23)4-8-9(6-21)12(29-11(8)10)15(19,20)28(24,25)26/h4-5H,1-3H2,(H2,22,23)(H2,24,25,26)
InChIKeyLLJPNVYJAWDAJO-UHFFFAOYSA-N
MW458.30 g/mol
LogP3.82
Rot. Bonds7

About [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954973) has the molecular formula C15H12F5N2O5PS and a molecular weight of 458.30 g/mol. Its IUPAC name is [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168954973
Molecular FormulaC15H12F5N2O5PS
Molecular Weight458.30 g/mol
Exact Mass458.01
IUPAC Name[[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESN#Cc1c(C(F)(F)P(=O)(O)O)sc2c(OCCCC(F)(F)F)cc(C(N)=O)cc12
InChIInChI=1S/C15H12F5N2O5PS/c16-14(17,18)2-1-3-27-10-5-7(13(22)23)4-8-9(6-21)12(29-11(8)10)15(19,20)28(24,25)26/h4-5H,1-3H2,(H2,22,23)(H2,24,25,26)
InChIKeyLLJPNVYJAWDAJO-UHFFFAOYSA-N
XLogP3.82
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954973) is [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is N#Cc1c(C(F)(F)P(=O)(O)O)sc2c(OCCCC(F)(F)F)cc(C(N)=O)cc12.
What is the InChIKey of [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is LLJPNVYJAWDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N2O5PS/c16-14(17,18)2-1-3-27-10-5-7(13(22)23)4-8-9(6-21)12(29-11(8)10)15(19,20)28(24,25)26/h4-5H,1-3H2,(H2,22,23)(H2,24,25,26).
What are the key properties of [[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[5-carbamoyl-3-cyano-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 458.30 g/mol, XLogP of 3.82, 7 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-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).