[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid

C20H19ClNO3PS — CID 66887784

IUPAC[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC1CC1c1ccccc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClNO3PS/c1-26(24,25)19(16-11-27-18-8-7-13(21)9-15(16)18)20(23)22-17-10-14(17)12-5-3-2-4-6-12/h2-9,11,14,17,19H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAWKKDUZICIWMFB-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.17
Rot. Bonds5

About [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid (PubChem CID 66887784) has the molecular formula C20H19ClNO3PS and a molecular weight of 419.87 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid.

Molecular Properties

Compound Name[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid
PubChem CID66887784
Molecular FormulaC20H19ClNO3PS
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid
SMILESCP(=O)(O)C(C(=O)NC1CC1c1ccccc1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClNO3PS/c1-26(24,25)19(16-11-27-18-8-7-13(21)9-15(16)18)20(23)22-17-10-14(17)12-5-3-2-4-6-12/h2-9,11,14,17,19H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAWKKDUZICIWMFB-UHFFFAOYSA-N
XLogP5.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.17
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 [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid?
The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid (CID 66887784) is [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid.
What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid?
The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid is CP(=O)(O)C(C(=O)NC1CC1c1ccccc1)c1csc2ccc(Cl)cc12.
What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid?
The InChIKey is AWKKDUZICIWMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClNO3PS/c1-26(24,25)19(16-11-27-18-8-7-13(21)9-15(16)18)20(23)22-17-10-14(17)12-5-3-2-4-6-12/h2-9,11,14,17,19H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid?
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid has a molecular weight of 419.87 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[(2-phenylcyclopropyl)amino]ethyl]-methylphosphinic acid is sourced from PubChem (CID 66887784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).