propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate

C22H23N2O4PS — CID 169219280

IUPACpropyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate
SMILESCCCOC(=O)C(C)N1C(c2ccc3sc(C(N)=O)cc3c2)P1Oc1ccccc1
InChIInChI=1S/C22H23N2O4PS/c1-3-11-27-22(26)14(2)24-21(29(24)28-17-7-5-4-6-8-17)15-9-10-18-16(12-15)13-19(30-18)20(23)25/h4-10,12-14,21H,3,11H2,1-2H3,(H2,23,25)
InChIKeyZUXWSMPBWDWCEU-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.05
Rot. Bonds8

About propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate

propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate (PubChem CID 169219280) has the molecular formula C22H23N2O4PS and a molecular weight of 442.48 g/mol. Its IUPAC name is propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate.

Molecular Properties

Compound Namepropyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate
PubChem CID169219280
Molecular FormulaC22H23N2O4PS
Molecular Weight442.48 g/mol
Exact Mass442.11
IUPAC Namepropyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate
SMILESCCCOC(=O)C(C)N1C(c2ccc3sc(C(N)=O)cc3c2)P1Oc1ccccc1
InChIInChI=1S/C22H23N2O4PS/c1-3-11-27-22(26)14(2)24-21(29(24)28-17-7-5-4-6-8-17)15-9-10-18-16(12-15)13-19(30-18)20(23)25/h4-10,12-14,21H,3,11H2,1-2H3,(H2,23,25)
InChIKeyZUXWSMPBWDWCEU-UHFFFAOYSA-N
XLogP5.05
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
CID 178108689
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
propyl 2-carbazol-9-ylpropanoate
CID 20752206
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108581
benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108735
5-bromo-1-benzothiophene-2-carboxamide
CID 119090366
5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981541
propyl 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 111461861
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate?
The IUPAC name of propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate (CID 169219280) is propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate.
What is the SMILES notation for propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate?
The canonical SMILES for propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate is CCCOC(=O)C(C)N1C(c2ccc3sc(C(N)=O)cc3c2)P1Oc1ccccc1.
What is the InChIKey of propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate?
The InChIKey is ZUXWSMPBWDWCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O4PS/c1-3-11-27-22(26)14(2)24-21(29(24)28-17-7-5-4-6-8-17)15-9-10-18-16(12-15)13-19(30-18)20(23)25/h4-10,12-14,21H,3,11H2,1-2H3,(H2,23,25).
What are the key properties of propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate?
propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate has a molecular weight of 442.48 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(2-carbamoyl-1-benzothiophen-5-yl)-2-phenoxyazaphosphiridin-1-yl]propanoate is sourced from PubChem (CID 169219280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).