(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

C17H20N4O2S — CID 67128834

IUPAC(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N[C@@H]2CCN(CCc3cccs3)C2)cn1
InChIInChI=1S/C17H20N4O2S/c22-17(23)4-3-13-10-19-16(11-18-13)20-14-5-7-21(12-14)8-6-15-2-1-9-24-15/h1-4,9-11,14H,5-8,12H2,(H,19,20)(H,22,23)/b4-3+/t14-/m1/s1
InChIKeyFZFYKVVAHHEJMC-RDFMZFSFSA-N
MW344.44 g/mol
LogP2.36
Rot. Bonds7

About (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid

(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 67128834) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
PubChem CID67128834
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(N[C@@H]2CCN(CCc3cccs3)C2)cn1
InChIInChI=1S/C17H20N4O2S/c22-17(23)4-3-13-10-19-16(11-18-13)20-14-5-7-21(12-14)8-6-15-2-1-9-24-15/h1-4,9-11,14H,5-8,12H2,(H,19,20)(H,22,23)/b4-3+/t14-/m1/s1
InChIKeyFZFYKVVAHHEJMC-RDFMZFSFSA-N
XLogP2.36
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid (CID 67128834) is (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(N[C@@H]2CCN(CCc3cccs3)C2)cn1.
What is the InChIKey of (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
The InChIKey is FZFYKVVAHHEJMC-RDFMZFSFSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-17(23)4-3-13-10-19-16(11-18-13)20-14-5-7-21(12-14)8-6-15-2-1-9-24-15/h1-4,9-11,14H,5-8,12H2,(H,19,20)(H,22,23)/b4-3+/t14-/m1/s1.
What are the key properties of (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid?
(E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 344.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(3R)-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 67128834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).