3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C18H19N3O3S — CID 95872649

IUPAC3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)[C@@H]1Cc3ccccc3S1)C2
InChIInChI=1S/C18H19N3O3S/c22-17(23)6-5-13-10-14-11-20(7-8-21(14)19-13)18(24)16-9-12-3-1-2-4-15(12)25-16/h1-4,10,16H,5-9,11H2,(H,22,23)/t16-/m0/s1
InChIKeyRHXIUSPRFXAGLM-INIZCTEOSA-N
MW357.44 g/mol
LogP1.96
Rot. Bonds4

About 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 95872649) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID95872649
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCN(C(=O)[C@@H]1Cc3ccccc3S1)C2
InChIInChI=1S/C18H19N3O3S/c22-17(23)6-5-13-10-14-11-20(7-8-21(14)19-13)18(24)16-9-12-3-1-2-4-15(12)25-16/h1-4,10,16H,5-9,11H2,(H,22,23)/t16-/m0/s1
InChIKeyRHXIUSPRFXAGLM-INIZCTEOSA-N
XLogP1.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 95872649) is 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCN(C(=O)[C@@H]1Cc3ccccc3S1)C2.
What is the InChIKey of 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is RHXIUSPRFXAGLM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-17(23)6-5-13-10-14-11-20(7-8-21(14)19-13)18(24)16-9-12-3-1-2-4-15(12)25-16/h1-4,10,16H,5-9,11H2,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 357.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-2,3-dihydro-1-benzothiophene-2-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 95872649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).