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

C19H20NO5PS — CID 11750082

IUPAC[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate
SMILESCc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/t16-/m1/s1
InChIKeyVJUQXEZAYUVHJF-MRXNPFEDSA-N
MW405.41 g/mol
LogP3.66
Rot. Bonds7

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

[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate (PubChem CID 11750082) has the molecular formula C19H20NO5PS and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate
PubChem CID11750082
Molecular FormulaC19H20NO5PS
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate
SMILESCc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/t16-/m1/s1
InChIKeyVJUQXEZAYUVHJF-MRXNPFEDSA-N
XLogP3.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.66
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-(3-methylphenyl)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate (CID 11750082) is [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate is Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate?
The InChIKey is VJUQXEZAYUVHJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/t16-/m1/s1.
What are the key properties of [(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate?
[(2R)-2-(1-benzothiophene-2-carbonylamino)-3-(3-methylphenyl)propyl] dihydrogen phosphate has a molecular weight of 405.41 g/mol, XLogP of 3.66, 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-(3-methylphenyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 11750082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).