3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

C14H18N2O3S — CID 79684571

IUPAC3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCN1CCN(C(=O)c2csc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C14H18N2O3S/c1-2-15-5-7-16(8-6-15)14(19)11-9-12(20-10-11)3-4-13(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)
InChIKeyIHVHEIBDPZUIBW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79684571) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79684571
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCN1CCN(C(=O)c2csc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C14H18N2O3S/c1-2-15-5-7-16(8-6-15)14(19)11-9-12(20-10-11)3-4-13(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18)
InChIKeyIHVHEIBDPZUIBW-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.62
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-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 79684571) is 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is CCN1CCN(C(=O)c2csc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IHVHEIBDPZUIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-15-5-7-16(8-6-15)14(19)11-9-12(20-10-11)3-4-13(17)18/h3-4,9-10H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79684571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).