2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid

C18H15NO3S — CID 70557372

IUPAC2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c20-17(16-11-13-8-4-5-9-15(13)23-16)19-14(18(21)22)10-12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,19,20)(H,21,22)
InChIKeyPWMXQRITUHSIGL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.33
Rot. Bonds5

About 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid

2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid (PubChem CID 70557372) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
PubChem CID70557372
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c20-17(16-11-13-8-4-5-9-15(13)23-16)19-14(18(21)22)10-12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,19,20)(H,21,22)
InChIKeyPWMXQRITUHSIGL-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 143993329
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[[5-(2-phenylethynyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 59335612
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 145343826
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid (CID 70557372) is 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is PWMXQRITUHSIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-17(16-11-13-8-4-5-9-15(13)23-16)19-14(18(21)22)10-12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,19,20)(H,21,22).
What are the key properties of 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid?
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 325.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 70557372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).