3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C13H16N2O3S — CID 77052022

IUPAC3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN1CCN(Cc2ccc(C=CC(=O)O)s2)CC1=O
InChIInChI=1S/C13H16N2O3S/c1-14-6-7-15(9-12(14)16)8-11-3-2-10(19-11)4-5-13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyHJWQFBKERGXGRC-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.12
Rot. Bonds4

About 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77052022) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77052022
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN1CCN(Cc2ccc(C=CC(=O)O)s2)CC1=O
InChIInChI=1S/C13H16N2O3S/c1-14-6-7-15(9-12(14)16)8-11-3-2-10(19-11)4-5-13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyHJWQFBKERGXGRC-UHFFFAOYSA-N
XLogP1.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 77052022) is 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is CN1CCN(Cc2ccc(C=CC(=O)O)s2)CC1=O.
What is the InChIKey of 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HJWQFBKERGXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-14-6-7-15(9-12(14)16)8-11-3-2-10(19-11)4-5-13(17)18/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77052022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).