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

C12H12N2O4S — CID 77111388

IUPAC3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H12N2O4S/c15-10-5-14(6-11(16)13-10)4-9-3-8(7-19-9)1-2-12(17)18/h1-3,7H,4-6H2,(H,17,18)(H,13,15,16)
InChIKeyVWHPNGAGOGVQDR-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.30
Rot. Bonds4

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

3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77111388) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77111388
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H12N2O4S/c15-10-5-14(6-11(16)13-10)4-9-3-8(7-19-9)1-2-12(17)18/h1-3,7H,4-6H2,(H,17,18)(H,13,15,16)
InChIKeyVWHPNGAGOGVQDR-UHFFFAOYSA-N
XLogP0.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.30
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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Related Compounds

(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918833
3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919082
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114237886
3-[5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073258
(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 106837447
3-[5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76985338

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 77111388) is 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VWHPNGAGOGVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-10-5-14(6-11(16)13-10)4-9-3-8(7-19-9)1-2-12(17)18/h1-3,7H,4-6H2,(H,17,18)(H,13,15,16).
What are the key properties of 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 280.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77111388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).