[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate

C18H18NO5PS — CID 11234712

IUPAC[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate
SMILESO=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/t15-/m1/s1
InChIKeySXNKHSLGMRZBAC-OAHLLOKOSA-N
MW391.39 g/mol
LogP3.35
Rot. Bonds7

About [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate

[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate (PubChem CID 11234712) has the molecular formula C18H18NO5PS and a molecular weight of 391.39 g/mol. Its IUPAC name is [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate
PubChem CID11234712
Molecular FormulaC18H18NO5PS
Molecular Weight391.39 g/mol
Exact Mass391.06
IUPAC Name[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate
SMILESO=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/t15-/m1/s1
InChIKeySXNKHSLGMRZBAC-OAHLLOKOSA-N
XLogP3.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate (CID 11234712) is [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate is O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate?
The InChIKey is SXNKHSLGMRZBAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/t15-/m1/s1.
What are the key properties of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate?
[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate has a molecular weight of 391.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-phenylpropyl] dihydrogen phosphate is sourced from PubChem (CID 11234712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).