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

C14H18N2O3S — CID 77000465

IUPAC3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCC1C(=O)NCCN1Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C14H18N2O3S/c1-2-12-14(19)15-5-6-16(12)8-11-7-10(9-20-11)3-4-13(17)18/h3-4,7,9,12H,2,5-6,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyNHKJONFRXCRKMJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.56
Rot. Bonds5

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

3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77000465) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77000465
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCC1C(=O)NCCN1Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C14H18N2O3S/c1-2-12-14(19)15-5-6-16(12)8-11-7-10(9-20-11)3-4-13(17)18/h3-4,7,9,12H,2,5-6,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyNHKJONFRXCRKMJ-UHFFFAOYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62123422
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 106837447
(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114237886
3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918833
2-(2-ethyl-3-oxopiperazin-1-yl)acetic acid
CID 63600273
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 63600974
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 77000465) is 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CCC1C(=O)NCCN1Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NHKJONFRXCRKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-12-14(19)15-5-6-16(12)8-11-7-10(9-20-11)3-4-13(17)18/h3-4,7,9,12H,2,5-6,8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-ethyl-3-oxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77000465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).