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

C15H21NO3S — CID 106837447

IUPAC(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(O)C1CCN(Cc2cc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C15H21NO3S/c1-11(17)13-4-6-16(7-5-13)9-14-8-12(10-20-14)2-3-15(18)19/h2-3,8,10-11,13,17H,4-7,9H2,1H3,(H,18,19)/b3-2+
InChIKeyINGRGAZDYBOIBV-NSCUHMNNSA-N
MW295.40 g/mol
LogP2.44
Rot. Bonds5

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

(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 106837447) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID106837447
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC(O)C1CCN(Cc2cc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C15H21NO3S/c1-11(17)13-4-6-16(7-5-13)9-14-8-12(10-20-14)2-3-15(18)19/h2-3,8,10-11,13,17H,4-7,9H2,1H3,(H,18,19)/b3-2+
InChIKeyINGRGAZDYBOIBV-NSCUHMNNSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.44
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

3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114237886
3-[5-[(4-methoxycarbonylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919088
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
3-[5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073258
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[(3-ethoxypiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918769
(E)-3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 81219619
(E)-3-[5-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62123422
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (CID 106837447) is (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is CC(O)C1CCN(Cc2cc(/C=C/C(=O)O)cs2)CC1.
What is the InChIKey of (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is INGRGAZDYBOIBV-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(17)13-4-6-16(7-5-13)9-14-8-12(10-20-14)2-3-15(18)19/h2-3,8,10-11,13,17H,4-7,9H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 106837447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).