[[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C14H16BrF2N2O7PS2 — CID 168954920

IUPAC[[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)NCCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C14H16BrF2N2O7PS2/c1-29(24,25)19-3-2-4-26-9-6-7(13(18)20)5-8-10(15)12(28-11(8)9)14(16,17)27(21,22)23/h5-6,19H,2-4H2,1H3,(H2,18,20)(H2,21,22,23)
InChIKeyYJCLEMKELKWXCV-UHFFFAOYSA-N
MW537.30 g/mol
LogP2.31
Rot. Bonds9

About [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954920) has the molecular formula C14H16BrF2N2O7PS2 and a molecular weight of 537.30 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168954920
Molecular FormulaC14H16BrF2N2O7PS2
Molecular Weight537.30 g/mol
Exact Mass535.93
IUPAC Name[[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCS(=O)(=O)NCCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C14H16BrF2N2O7PS2/c1-29(24,25)19-3-2-4-26-9-6-7(13(18)20)5-8-10(15)12(28-11(8)9)14(16,17)27(21,22)23/h5-6,19H,2-4H2,1H3,(H2,18,20)(H2,21,22,23)
InChIKeyYJCLEMKELKWXCV-UHFFFAOYSA-N
XLogP2.31
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.30
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954920) is [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CS(=O)(=O)NCCCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is YJCLEMKELKWXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N2O7PS2/c1-29(24,25)19-3-2-4-26-9-6-7(13(18)20)5-8-10(15)12(28-11(8)9)14(16,17)27(21,22)23/h5-6,19H,2-4H2,1H3,(H2,18,20)(H2,21,22,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 537.30 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-[3-(methanesulfonamido)propoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).