(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate

C11H11NO2S — CID 29413738

IUPAC(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
SMILES[NH3+][C@H](Cc1cc2ccccc2s1)C(=O)[O-]
InChIInChI=1S/C11H11NO2S/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8/h1-5,9H,6,12H2,(H,13,14)/t9-/m1/s1
InChIKeyXRYMBDSTGWVPBC-SECBINFHSA-N
MW221.28 g/mol
LogP-0.20
Rot. Bonds3

About (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate

(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate (PubChem CID 29413738) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
PubChem CID29413738
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate
SMILES[NH3+][C@H](Cc1cc2ccccc2s1)C(=O)[O-]
InChIInChI=1S/C11H11NO2S/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8/h1-5,9H,6,12H2,(H,13,14)/t9-/m1/s1
InChIKeyXRYMBDSTGWVPBC-SECBINFHSA-N
XLogP-0.20
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-4-(1-benzothiophen-2-yl)butanoic acid
CID 24820282
3-(1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117119996
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
CID 22858851
(2S)-2-(1-benzothiophen-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666105
1-(1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194308
(2R)-2-(1-benzothiophen-2-yl)propanoate
CID 7230612
1-(1-benzothiophen-2-yl)propan-2-ylhydrazine
CID 119083055
2-(fluoromethyl)-1-benzothiophene
CID 119085404
1-benzothiophen-2-ylmethanamine;hydroiodide
CID 175928794
1-(1-benzothiophen-2-yl)-3-diazopropan-2-one
CID 100988928
1-(1-benzothiophen-2-yl)-3-(2-methylphenyl)propan-2-one
CID 146932608

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate (CID 29413738) is (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate is [NH3+][C@H](Cc1cc2ccccc2s1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate?
The InChIKey is XRYMBDSTGWVPBC-SECBINFHSA-N. The full InChI is InChI=1S/C11H11NO2S/c12-9(11(13)14)6-8-5-7-3-1-2-4-10(7)15-8/h1-5,9H,6,12H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate?
(2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate has a molecular weight of 221.28 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(1-benzothiophen-2-yl)propanoate is sourced from PubChem (CID 29413738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).