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

C14H15BrF2NO5PS — CID 175683148

IUPAC[[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCOCCCNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H15BrF2NO5PS/c1-23-6-2-5-18-13(19)8-3-4-10-9(7-8)11(15)12(25-10)14(16,17)24(20,21)22/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyQPJCODMSRGZSQB-UHFFFAOYSA-N
MW458.22 g/mol
LogP3.66
Rot. Bonds7

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

[[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683148) has the molecular formula C14H15BrF2NO5PS and a molecular weight of 458.22 g/mol. Its IUPAC name is [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683148
Molecular FormulaC14H15BrF2NO5PS
Molecular Weight458.22 g/mol
Exact Mass456.96
IUPAC Name[[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCOCCCNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H15BrF2NO5PS/c1-23-6-2-5-18-13(19)8-3-4-10-9(7-8)11(15)12(25-10)14(16,17)24(20,21)22/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyQPJCODMSRGZSQB-UHFFFAOYSA-N
XLogP3.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683148) is [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is COCCCNC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is QPJCODMSRGZSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2NO5PS/c1-23-6-2-5-18-13(19)8-3-4-10-9(7-8)11(15)12(25-10)14(16,17)24(20,21)22/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 458.22 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-(3-methoxypropylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).