[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

C16H10BrF3NO3PS — CID 168955364

IUPAC[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESO=C(Nc1ccc2sc(C(F)(F)P(O)O)c(Br)c2c1)c1ccc(F)cc1
InChIInChI=1S/C16H10BrF3NO3PS/c17-13-11-7-10(21-15(22)8-1-3-9(18)4-2-8)5-6-12(11)26-14(13)16(19,20)25(23)24/h1-7,23-24H,(H,21,22)
InChIKeyHUXZMCOJDCZIBG-UHFFFAOYSA-N
MW464.20 g/mol
LogP5.40
Rot. Bonds4

About [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168955364) has the molecular formula C16H10BrF3NO3PS and a molecular weight of 464.20 g/mol. Its IUPAC name is [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168955364
Molecular FormulaC16H10BrF3NO3PS
Molecular Weight464.20 g/mol
Exact Mass462.93
IUPAC Name[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESO=C(Nc1ccc2sc(C(F)(F)P(O)O)c(Br)c2c1)c1ccc(F)cc1
InChIInChI=1S/C16H10BrF3NO3PS/c17-13-11-7-10(21-15(22)8-1-3-9(18)4-2-8)5-6-12(11)26-14(13)16(19,20)25(23)24/h1-7,23-24H,(H,21,22)
InChIKeyHUXZMCOJDCZIBG-UHFFFAOYSA-N
XLogP5.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.20
LogP ≤ 55.40
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-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955205
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683124
N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
CID 5300075
N-(4-bromo-3,5-dimethylphenyl)-4-fluorobenzamide
CID 107573361
N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
CID 168954956
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
[[3-bromo-5-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683051
N-(6-bromo-3-pyridinyl)-4-fluorobenzamide
CID 44602373
3-[5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]propanoic acid
CID 155343353
4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168955364) is [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is O=C(Nc1ccc2sc(C(F)(F)P(O)O)c(Br)c2c1)c1ccc(F)cc1.
What is the InChIKey of [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is HUXZMCOJDCZIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3NO3PS/c17-13-11-7-10(21-15(22)8-1-3-9(18)4-2-8)5-6-12(11)26-14(13)16(19,20)25(23)24/h1-7,23-24H,(H,21,22).
What are the key properties of [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 464.20 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168955364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).