[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C14H12BrF2N4O4PS — CID 175683165

IUPAC[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCn1ccnn1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H12BrF2N4O4PS/c15-11-9-7-8(13(22)18-3-5-21-6-4-19-20-21)1-2-10(9)27-12(11)14(16,17)26(23,24)25/h1-2,4,6-7H,3,5H2,(H,18,22)(H2,23,24,25)
InChIKeyUPKFIRAOTPVCHY-UHFFFAOYSA-N
MW481.22 g/mol
LogP2.91
Rot. Bonds6

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

[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683165) has the molecular formula C14H12BrF2N4O4PS and a molecular weight of 481.22 g/mol. Its IUPAC name is [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683165
Molecular FormulaC14H12BrF2N4O4PS
Molecular Weight481.22 g/mol
Exact Mass479.95
IUPAC Name[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCn1ccnn1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H12BrF2N4O4PS/c15-11-9-7-8(13(22)18-3-5-21-6-4-19-20-21)1-2-10(9)27-12(11)14(16,17)26(23,24)25/h1-2,4,6-7H,3,5H2,(H,18,22)(H2,23,24,25)
InChIKeyUPKFIRAOTPVCHY-UHFFFAOYSA-N
XLogP2.91
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.22
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683165) is [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NCCn1ccnn1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is UPKFIRAOTPVCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N4O4PS/c15-11-9-7-8(13(22)18-3-5-21-6-4-19-20-21)1-2-10(9)27-12(11)14(16,17)26(23,24)25/h1-2,4,6-7H,3,5H2,(H,18,22)(H2,23,24,25).
What are the key properties of [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 481.22 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).