[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid

C21H19ClNO4PS — CID 46175785

IUPAC[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid
SMILESC=CSc1ccc(Cl)cc1CC(C(=O)Nc1ccc2ccccc2c1)P(=O)(O)O
InChIInChI=1S/C21H19ClNO4PS/c1-2-29-20-10-8-17(22)11-16(20)13-19(28(25,26)27)21(24)23-18-9-7-14-5-3-4-6-15(14)12-18/h2-12,19H,1,13H2,(H,23,24)(H2,25,26,27)
InChIKeyJVFWZCUDVAQUEH-UHFFFAOYSA-N
MW447.88 g/mol
LogP5.46
Rot. Bonds7

About [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid

[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid (PubChem CID 46175785) has the molecular formula C21H19ClNO4PS and a molecular weight of 447.88 g/mol. Its IUPAC name is [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid
PubChem CID46175785
Molecular FormulaC21H19ClNO4PS
Molecular Weight447.88 g/mol
Exact Mass447.05
IUPAC Name[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid
SMILESC=CSc1ccc(Cl)cc1CC(C(=O)Nc1ccc2ccccc2c1)P(=O)(O)O
InChIInChI=1S/C21H19ClNO4PS/c1-2-29-20-10-8-17(22)11-16(20)13-19(28(25,26)27)21(24)23-18-9-7-14-5-3-4-6-15(14)12-18/h2-12,19H,1,13H2,(H,23,24)(H2,25,26,27)
InChIKeyJVFWZCUDVAQUEH-UHFFFAOYSA-N
XLogP5.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid?
The IUPAC name of [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid (CID 46175785) is [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid.
What is the SMILES notation for [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid?
The canonical SMILES for [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid is C=CSc1ccc(Cl)cc1CC(C(=O)Nc1ccc2ccccc2c1)P(=O)(O)O.
What is the InChIKey of [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid?
The InChIKey is JVFWZCUDVAQUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClNO4PS/c1-2-29-20-10-8-17(22)11-16(20)13-19(28(25,26)27)21(24)23-18-9-7-14-5-3-4-6-15(14)12-18/h2-12,19H,1,13H2,(H,23,24)(H2,25,26,27).
What are the key properties of [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid?
[3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid has a molecular weight of 447.88 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-ethenylsulfanylphenyl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phosphonic acid is sourced from PubChem (CID 46175785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).