[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid

C18H14BrClNO4PS — CID 66872013

IUPAC[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
SMILESO=C(NC=Cc1ccccc1Br)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C18H14BrClNO4PS/c19-15-4-2-1-3-11(15)7-8-21-18(22)17(26(23,24)25)14-10-27-16-6-5-12(20)9-13(14)16/h1-10,17H,(H,21,22)(H2,23,24,25)
InChIKeyQTWALPVOVPRQJF-UHFFFAOYSA-N
MW486.71 g/mol
LogP5.32
Rot. Bonds5

About [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid

[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid (PubChem CID 66872013) has the molecular formula C18H14BrClNO4PS and a molecular weight of 486.71 g/mol. Its IUPAC name is [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
PubChem CID66872013
Molecular FormulaC18H14BrClNO4PS
Molecular Weight486.71 g/mol
Exact Mass484.93
IUPAC Name[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid
SMILESO=C(NC=Cc1ccccc1Br)C(c1csc2ccc(Cl)cc12)P(=O)(O)O
InChIInChI=1S/C18H14BrClNO4PS/c19-15-4-2-1-3-11(15)7-8-21-18(22)17(26(23,24)25)14-10-27-16-6-5-12(20)9-13(14)16/h1-10,17H,(H,21,22)(H2,23,24,25)
InChIKeyQTWALPVOVPRQJF-UHFFFAOYSA-N
XLogP5.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
CID 11190913
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
CID 66872132
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
CID 66871901
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,4-difluorophenyl)ethenyl]amino]-2-oxoethyl]phosphonic acid
CID 68929472
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2-methylphenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 68923017
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2-methylphenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68923022
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,3-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68926940
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(5-chloro-2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 25265375
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729113
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid (CID 66872013) is [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid is O=C(NC=Cc1ccccc1Br)C(c1csc2ccc(Cl)cc12)P(=O)(O)O.
What is the InChIKey of [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
The InChIKey is QTWALPVOVPRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClNO4PS/c19-15-4-2-1-3-11(15)7-8-21-18(22)17(26(23,24)25)14-10-27-16-6-5-12(20)9-13(14)16/h1-10,17H,(H,21,22)(H2,23,24,25).
What are the key properties of [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid?
[2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid has a molecular weight of 486.71 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-bromophenyl)ethenylamino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 66872013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).