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

C19H16BrClNO3PS — CID 11190913

IUPAC[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)N/C=C/c1ccccc1Br)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H16BrClNO3PS/c1-26(24,25)18(15-11-27-17-7-6-13(21)10-14(15)17)19(23)22-9-8-12-4-2-3-5-16(12)20/h2-11,18H,1H3,(H,22,23)(H,24,25)/b9-8+
InChIKeyYUNKTZJRSCKZPQ-CMDGGOBGSA-N
MW484.74 g/mol
LogP6.05
Rot. Bonds5

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

[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid (PubChem CID 11190913) has the molecular formula C19H16BrClNO3PS and a molecular weight of 484.74 g/mol. Its IUPAC name is [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
PubChem CID11190913
Molecular FormulaC19H16BrClNO3PS
Molecular Weight484.74 g/mol
Exact Mass482.95
IUPAC Name[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)N/C=C/c1ccccc1Br)c1csc2ccc(Cl)cc12
InChIInChI=1S/C19H16BrClNO3PS/c1-26(24,25)18(15-11-27-17-7-6-13(21)10-14(15)17)19(23)22-9-8-12-4-2-3-5-16(12)20/h2-11,18H,1H3,(H,22,23)(H,24,25)/b9-8+
InChIKeyYUNKTZJRSCKZPQ-CMDGGOBGSA-N
XLogP6.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.74
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
The IUPAC name of [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid (CID 11190913) is [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid.
What is the SMILES notation for [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
The canonical SMILES for [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)N/C=C/c1ccccc1Br)c1csc2ccc(Cl)cc12.
What is the InChIKey of [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
The InChIKey is YUNKTZJRSCKZPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H16BrClNO3PS/c1-26(24,25)18(15-11-27-17-7-6-13(21)10-14(15)17)19(23)22-9-8-12-4-2-3-5-16(12)20/h2-11,18H,1H3,(H,22,23)(H,24,25)/b9-8+.
What are the key properties of [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid?
[2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid has a molecular weight of 484.74 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-2-(2-bromophenyl)ethenyl]amino]-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-methylphosphinic acid is sourced from PubChem (CID 11190913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).