propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate

C22H24NO4PS — CID 168980795

IUPACpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(Cc1ccc2sc(C=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C22H24NO4PS/c1-3-11-26-22(25)16(2)23-28(27-19-7-5-4-6-8-19)15-17-9-10-21-18(12-17)13-20(14-24)29-21/h4-10,12-14,16,23H,3,11,15H2,1-2H3
InChIKeyFYRAVRRCIUXZQC-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.54
Rot. Bonds10

About propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate

propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate (PubChem CID 168980795) has the molecular formula C22H24NO4PS and a molecular weight of 429.48 g/mol. Its IUPAC name is propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
PubChem CID168980795
Molecular FormulaC22H24NO4PS
Molecular Weight429.48 g/mol
Exact Mass429.12
IUPAC Namepropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(Cc1ccc2sc(C=O)cc2c1)Oc1ccccc1
InChIInChI=1S/C22H24NO4PS/c1-3-11-26-22(25)16(2)23-28(27-19-7-5-4-6-8-19)15-17-9-10-21-18(12-17)13-20(14-24)29-21/h4-10,12-14,16,23H,3,11,15H2,1-2H3
InChIKeyFYRAVRRCIUXZQC-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate with MolForge

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Related Compounds

5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981541
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108534
propyl 2-[[[1-fluoro-1-(2-formyl-1-benzothiophen-5-yl)ethyl]-phenoxyphosphoryl]amino]propanoate
CID 168980589
prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 178108412
1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;methanamine;2-methylpropyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]-3-methylbutanoate;3-pyridin-3-ylazetidine-1-carbaldehyde
CID 168981055
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate
CID 169219280
difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
CID 178108689
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
propyl 2-benzamidopropanoate
CID 71628004

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate (CID 168980795) is propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate is CCCOC(=O)C(C)NP(Cc1ccc2sc(C=O)cc2c1)Oc1ccccc1.
What is the InChIKey of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate?
The InChIKey is FYRAVRRCIUXZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO4PS/c1-3-11-26-22(25)16(2)23-28(27-19-7-5-4-6-8-19)15-17-9-10-21-18(12-17)13-20(14-24)29-21/h4-10,12-14,16,23H,3,11,15H2,1-2H3.
What are the key properties of propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate?
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate has a molecular weight of 429.48 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 168980795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).