3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C13H14N2O4S — CID 77111223

IUPAC3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1C(=O)NC(=O)CN1Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H14N2O4S/c1-8-13(19)14-11(16)7-15(8)6-10-3-2-9(20-10)4-5-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyQJANZQKISPIJKF-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.69
Rot. Bonds4

About 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77111223) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77111223
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1C(=O)NC(=O)CN1Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C13H14N2O4S/c1-8-13(19)14-11(16)7-15(8)6-10-3-2-9(20-10)4-5-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyQJANZQKISPIJKF-UHFFFAOYSA-N
XLogP0.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 77111223) is 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is CC1C(=O)NC(=O)CN1Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QJANZQKISPIJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-13(19)14-11(16)7-15(8)6-10-3-2-9(20-10)4-5-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77111223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).