(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one

C17H22NO4PS — CID 132539480

IUPAC(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one
SMILESCCOP(=O)(OCC)S[C@H](CC(=O)n1cccc1)c1ccccc1
InChIInChI=1S/C17H22NO4PS/c1-3-21-23(20,22-4-2)24-16(15-10-6-5-7-11-15)14-17(19)18-12-8-9-13-18/h5-13,16H,3-4,14H2,1-2H3/t16-/m1/s1
InChIKeyLJUDEYFLTYEJIP-MRXNPFEDSA-N
MW367.41 g/mol
LogP5.17
Rot. Bonds9

About (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one

(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one (PubChem CID 132539480) has the molecular formula C17H22NO4PS and a molecular weight of 367.41 g/mol. Its IUPAC name is (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one
PubChem CID132539480
Molecular FormulaC17H22NO4PS
Molecular Weight367.41 g/mol
Exact Mass367.10
IUPAC Name(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one
SMILESCCOP(=O)(OCC)S[C@H](CC(=O)n1cccc1)c1ccccc1
InChIInChI=1S/C17H22NO4PS/c1-3-21-23(20,22-4-2)24-16(15-10-6-5-7-11-15)14-17(19)18-12-8-9-13-18/h5-13,16H,3-4,14H2,1-2H3/t16-/m1/s1
InChIKeyLJUDEYFLTYEJIP-MRXNPFEDSA-N
XLogP5.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one 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 (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one (CID 132539480) is (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one is CCOP(=O)(OCC)S[C@H](CC(=O)n1cccc1)c1ccccc1.
What is the InChIKey of (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
The InChIKey is LJUDEYFLTYEJIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22NO4PS/c1-3-21-23(20,22-4-2)24-16(15-10-6-5-7-11-15)14-17(19)18-12-8-9-13-18/h5-13,16H,3-4,14H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
(3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one has a molecular weight of 367.41 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-diethoxyphosphorylsulfanyl-3-phenyl-1-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 132539480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).