[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid

C19H18ClN2O3PS — CID 11200972

IUPAC[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)N/C=C/c1cccc(N)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H18ClN2O3PS/c1-26(24,25)18(16-11-27-17-6-5-13(20)10-15(16)17)19(23)22-8-7-12-3-2-4-14(21)9-12/h2-11,18H,21H2,1H3,(H,22,23)(H,24,25)/b8-7+
InChIKeyOPLXZGQXFZDADA-BQYQJAHWSA-N
MW420.86 g/mol
LogP4.87
Rot. Bonds5

About [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid

[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid (PubChem CID 11200972) has the molecular formula C19H18ClN2O3PS and a molecular weight of 420.86 g/mol. Its IUPAC name is [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
PubChem CID11200972
Molecular FormulaC19H18ClN2O3PS
Molecular Weight420.86 g/mol
Exact Mass420.05
IUPAC Name[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)N/C=C/c1cccc(N)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H18ClN2O3PS/c1-26(24,25)18(16-11-27-17-6-5-13(20)10-15(16)17)19(23)22-8-7-12-3-2-4-14(21)9-12/h2-11,18H,21H2,1H3,(H,22,23)(H,24,25)/b8-7+
InChIKeyOPLXZGQXFZDADA-BQYQJAHWSA-N
XLogP4.87
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid (CID 11200972) is [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)N/C=C/c1cccc(N)c1)c1csc2ccc(Cl)cc12.
What is the InChIKey of [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
The InChIKey is OPLXZGQXFZDADA-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18ClN2O3PS/c1-26(24,25)18(16-11-27-17-6-5-13(20)10-15(16)17)19(23)22-8-7-12-3-2-4-14(21)9-12/h2-11,18H,21H2,1H3,(H,22,23)(H,24,25)/b8-7+.
What are the key properties of [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
[2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid has a molecular weight of 420.86 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-2-(3-aminophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 11200972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).