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

C13H18N2O2S — CID 76918726

IUPAC3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN1CCN(Cc2cc(C=CC(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O2S/c1-14-4-6-15(7-5-14)9-12-8-11(10-18-12)2-3-13(16)17/h2-3,8,10H,4-7,9H2,1H3,(H,16,17)
InChIKeyIOSDIXUKEVTCFQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.59
Rot. Bonds4

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

3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918726) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918726
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN1CCN(Cc2cc(C=CC(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O2S/c1-14-4-6-15(7-5-14)9-12-8-11(10-18-12)2-3-13(16)17/h2-3,8,10H,4-7,9H2,1H3,(H,16,17)
InChIKeyIOSDIXUKEVTCFQ-UHFFFAOYSA-N
XLogP1.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.59
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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Related Compounds

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-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114237886
(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
3-[5-[(4-methoxycarbonylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919088
3-[5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073258
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388
3-[5-[(2,2-dimethylmorpholin-4-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919082
(E)-3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 79942972
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-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918726) is 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CN1CCN(Cc2cc(C=CC(=O)O)cs2)CC1.
What is the InChIKey of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is IOSDIXUKEVTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14-4-6-15(7-5-14)9-12-8-11(10-18-12)2-3-13(16)17/h2-3,8,10H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 266.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).