3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid

C14H15N3O2S — CID 76985338

IUPAC3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCn3ccnc3C2)c1
InChIInChI=1S/C14H15N3O2S/c18-14(19)2-1-11-7-12(20-10-11)8-16-5-6-17-4-3-15-13(17)9-16/h1-4,7,10H,5-6,8-9H2,(H,18,19)
InChIKeyMAFNGUDURJCLSL-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.06
Rot. Bonds4

About 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid

3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76985338) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76985338
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCn3ccnc3C2)c1
InChIInChI=1S/C14H15N3O2S/c18-14(19)2-1-11-7-12(20-10-11)8-16-5-6-17-4-3-15-13(17)9-16/h1-4,7,10H,5-6,8-9H2,(H,18,19)
InChIKeyMAFNGUDURJCLSL-UHFFFAOYSA-N
XLogP2.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76985338) is 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2CCn3ccnc3C2)c1.
What is the InChIKey of 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MAFNGUDURJCLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-14(19)2-1-11-7-12(20-10-11)8-16-5-6-17-4-3-15-13(17)9-16/h1-4,7,10H,5-6,8-9H2,(H,18,19).
What are the key properties of 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76985338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).