3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid

C17H19N3O2S — CID 167874244

IUPAC3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
SMILESCc1cc(CNC(Cc2csc3ccccc23)C(=O)O)nn1C
InChIInChI=1S/C17H19N3O2S/c1-11-7-13(19-20(11)2)9-18-15(17(21)22)8-12-10-23-16-6-4-3-5-14(12)16/h3-7,10,15,18H,8-9H2,1-2H3,(H,21,22)
InChIKeyOXVVISHYSDORTI-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.73
Rot. Bonds6

About 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid

3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid (PubChem CID 167874244) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
PubChem CID167874244
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid
SMILESCc1cc(CNC(Cc2csc3ccccc23)C(=O)O)nn1C
InChIInChI=1S/C17H19N3O2S/c1-11-7-13(19-20(11)2)9-18-15(17(21)22)8-12-10-23-16-6-4-3-5-14(12)16/h3-7,10,15,18H,8-9H2,1-2H3,(H,21,22)
InChIKeyOXVVISHYSDORTI-UHFFFAOYSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
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CID 105116784
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
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(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
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CID 120693442
3-(1-benzothiophen-3-yl)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid;hydrochloride
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CID 62698115
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CID 23018513
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121023381
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid (CID 167874244) is 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid is Cc1cc(CNC(Cc2csc3ccccc23)C(=O)O)nn1C.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid?
The InChIKey is OXVVISHYSDORTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-7-13(19-20(11)2)9-18-15(17(21)22)8-12-10-23-16-6-4-3-5-14(12)16/h3-7,10,15,18H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid?
3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid has a molecular weight of 329.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-2-[(1,5-dimethylpyrazol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 167874244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).