[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C21H14BrF2N2O4PS2 — CID 175683124

IUPAC[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(Nc1ccc(Sc2ccccc2)nc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C21H14BrF2N2O4PS2/c22-18-15-10-12(6-8-16(15)33-19(18)21(23,24)31(28,29)30)20(27)26-13-7-9-17(25-11-13)32-14-4-2-1-3-5-14/h1-11H,(H,26,27)(H2,28,29,30)
InChIKeyKIRONXFEQNCNNQ-UHFFFAOYSA-N
MW571.36 g/mol
LogP6.69
Rot. Bonds6

About [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683124) has the molecular formula C21H14BrF2N2O4PS2 and a molecular weight of 571.36 g/mol. Its IUPAC name is [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683124
Molecular FormulaC21H14BrF2N2O4PS2
Molecular Weight571.36 g/mol
Exact Mass569.93
IUPAC Name[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(Nc1ccc(Sc2ccccc2)nc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C21H14BrF2N2O4PS2/c22-18-15-10-12(6-8-16(15)33-19(18)21(23,24)31(28,29)30)20(27)26-13-7-9-17(25-11-13)32-14-4-2-1-3-5-14/h1-11H,(H,26,27)(H2,28,29,30)
InChIKeyKIRONXFEQNCNNQ-UHFFFAOYSA-N
XLogP6.69
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.36
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683187
[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683081
[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955364
[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683045
[[3-bromo-5-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683147
[[3-cyano-5-(phenylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955205
N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
CID 168954956
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
N-(4-fluorophenyl)-6-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937305
5-bromo-N-[6-(trifluoromethyl)-3-pyridinyl]thiophene-3-carboxamide
CID 82706170
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]benzamide
CID 12912749
3-bromo-4-chloro-N-(6-chloro-3-pyridinyl)benzamide
CID 113329917

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683124) is [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(Nc1ccc(Sc2ccccc2)nc1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is KIRONXFEQNCNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N2O4PS2/c22-18-15-10-12(6-8-16(15)33-19(18)21(23,24)31(28,29)30)20(27)26-13-7-9-17(25-11-13)32-14-4-2-1-3-5-14/h1-11H,(H,26,27)(H2,28,29,30).
What are the key properties of [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 571.36 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).