[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C15H13BrF2NO5PS — CID 175683081

IUPAC[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1[C@H]2COC[C@@H]12)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C15H13BrF2NO5PS/c16-11-7-3-6(14(20)19-12-8-4-24-5-9(8)12)1-2-10(7)26-13(11)15(17,18)25(21,22)23/h1-3,8-9,12H,4-5H2,(H,19,20)(H2,21,22,23)/t8-,9+,12?
InChIKeyOPFRCRQGGVTTTL-USUYBEQLSA-N
MW468.21 g/mol
LogP3.27
Rot. Bonds4

About [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683081) has the molecular formula C15H13BrF2NO5PS and a molecular weight of 468.21 g/mol. Its IUPAC name is [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683081
Molecular FormulaC15H13BrF2NO5PS
Molecular Weight468.21 g/mol
Exact Mass466.94
IUPAC Name[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NC1[C@H]2COC[C@@H]12)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C15H13BrF2NO5PS/c16-11-7-3-6(14(20)19-12-8-4-24-5-9(8)12)1-2-10(7)26-13(11)15(17,18)25(21,22)23/h1-3,8-9,12H,4-5H2,(H,19,20)(H2,21,22,23)/t8-,9+,12?
InChIKeyOPFRCRQGGVTTTL-USUYBEQLSA-N
XLogP3.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-[(4,4-difluorocyclohexyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683061
[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683165
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide
CID 176508175
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
4-chloro-3-iodo-N-(oxetan-3-yl)benzamide
CID 172647510
2-N,6-dimethyl-4-N-(3-oxabicyclo[3.1.0]hexan-6-yl)pyridine-2,4-dicarboxamide
CID 131997114
N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-bromo-4-fluorobenzamide
CID 107956016
2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(1R)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 131997330
4-bromo-3-fluoro-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110825
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
2-cyclopropyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 154865335

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683081) is [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NC1[C@H]2COC[C@@H]12)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is OPFRCRQGGVTTTL-USUYBEQLSA-N. The full InChI is InChI=1S/C15H13BrF2NO5PS/c16-11-7-3-6(14(20)19-12-8-4-24-5-9(8)12)1-2-10(7)26-13(11)15(17,18)25(21,22)23/h1-3,8-9,12H,4-5H2,(H,19,20)(H2,21,22,23)/t8-,9+,12?.
What are the key properties of [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 468.21 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).