(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide

C15H16N2O2S — CID 131903019

IUPAC(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(CO)cs1)NCCc1cccnc1
InChIInChI=1S/C15H16N2O2S/c18-10-13-8-14(20-11-13)3-4-15(19)17-7-5-12-2-1-6-16-9-12/h1-4,6,8-9,11,18H,5,7,10H2,(H,17,19)/b4-3+
InChIKeyMHBVIDUMXNGZDO-ONEGZZNKSA-N
MW288.37 g/mol
LogP2.01
Rot. Bonds6

About (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide

(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide (PubChem CID 131903019) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
PubChem CID131903019
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(CO)cs1)NCCc1cccnc1
InChIInChI=1S/C15H16N2O2S/c18-10-13-8-14(20-11-13)3-4-15(19)17-7-5-12-2-1-6-16-9-12/h1-4,6,8-9,11,18H,5,7,10H2,(H,17,19)/b4-3+
InChIKeyMHBVIDUMXNGZDO-ONEGZZNKSA-N
XLogP2.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide (CID 131903019) is (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide is O=C(/C=C/c1cc(CO)cs1)NCCc1cccnc1.
What is the InChIKey of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
The InChIKey is MHBVIDUMXNGZDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-10-13-8-14(20-11-13)3-4-15(19)17-7-5-12-2-1-6-16-9-12/h1-4,6,8-9,11,18H,5,7,10H2,(H,17,19)/b4-3+.
What are the key properties of (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide has a molecular weight of 288.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide is sourced from PubChem (CID 131903019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).