[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium

C14H11BrF5NO4PS+ — CID 168954831

IUPAC[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium
SMILESNC(=O)c1cc(OCC(F)CC(F)(F)F)c2sc(C(F)[P+](=O)O)c(Br)c2c1
InChIInChI=1S/C14H10BrF5NO4PS/c15-9-7-1-5(13(21)22)2-8(25-4-6(16)3-14(18,19)20)10(7)27-11(9)12(17)26(23)24/h1-2,6,12H,3-4H2,(H2-,21,22,23,24)/p+1
InChIKeyPQCICWHFXZBVAE-UHFFFAOYSA-O
MW495.18 g/mol
LogP5.13
Rot. Bonds7

About [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium

[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium (PubChem CID 168954831) has the molecular formula C14H11BrF5NO4PS+ and a molecular weight of 495.18 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium
PubChem CID168954831
Molecular FormulaC14H11BrF5NO4PS+
Molecular Weight495.18 g/mol
Exact Mass493.92
IUPAC Name[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium
SMILESNC(=O)c1cc(OCC(F)CC(F)(F)F)c2sc(C(F)[P+](=O)O)c(Br)c2c1
InChIInChI=1S/C14H10BrF5NO4PS/c15-9-7-1-5(13(21)22)2-8(25-4-6(16)3-14(18,19)20)10(7)27-11(9)12(17)26(23)24/h1-2,6,12H,3-4H2,(H2-,21,22,23,24)/p+1
InChIKeyPQCICWHFXZBVAE-UHFFFAOYSA-O
XLogP5.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.18
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium with MolForge

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

Launch Full Analysis

Related Compounds

[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
3-bromo-2-[ethoxyphosphanyl(fluoro)methyl]-7-hydroxy-1-benzothiophene-5-carboxamide;ethane;ethanol
CID 168954840
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
[[3-bromo-5-carbamoyl-7-(1-hydroxypentan-2-yloxy)-1-benzothiophen-2-yl]-difluoromethyl]-ethoxyphosphinous acid
CID 168954938
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954909
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-7-methyl-1-benzothiophene-5-carboxamide;ethane
CID 168955215
azane;[(3-bromo-5-carbamoyl-7-iodo-1-benzothiophen-2-yl)-difluoromethyl]phosphonic acid;hydrochloride
CID 174052576
4-bromo-3-[(2S)-2-hydroxybutoxy]benzamide
CID 167892759
2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
CID 168954859
[(7-carbamoylnaphthalen-2-yl)-fluoromethyl]-hydroxy-oxophosphanium
CID 169171155
3-amino-5-bromo-4-(trifluoromethoxy)benzamide
CID 131327228

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium (CID 168954831) is [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium is NC(=O)c1cc(OCC(F)CC(F)(F)F)c2sc(C(F)[P+](=O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium?
The InChIKey is PQCICWHFXZBVAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H10BrF5NO4PS/c15-9-7-1-5(13(21)22)2-8(25-4-6(16)3-14(18,19)20)10(7)27-11(9)12(17)26(23)24/h1-2,6,12H,3-4H2,(H2-,21,22,23,24)/p+1.
What are the key properties of [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium?
[[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium has a molecular weight of 495.18 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-(2,4,4,4-tetrafluorobutoxy)-1-benzothiophen-2-yl]-fluoromethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 168954831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).