(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C14H16N2O2S — CID 5344766

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C14H16N2O2S/c1-10-4-6-19-13(10)7-11(8-15)14(17)16-9-12-3-2-5-18-12/h4,6-7,12H,2-3,5,9H2,1H3,(H,16,17)/b11-7+
InChIKeyCRDCXSIUDXWJMF-YRNVUSSQSA-N
MW276.36 g/mol
LogP2.26
Rot. Bonds4

About (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 5344766) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID5344766
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C14H16N2O2S/c1-10-4-6-19-13(10)7-11(8-15)14(17)16-9-12-3-2-5-18-12/h4,6-7,12H,2-3,5,9H2,1H3,(H,16,17)/b11-7+
InChIKeyCRDCXSIUDXWJMF-YRNVUSSQSA-N
XLogP2.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 5344766) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is CRDCXSIUDXWJMF-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10-4-6-19-13(10)7-11(8-15)14(17)16-9-12-3-2-5-18-12/h4,6-7,12H,2-3,5,9H2,1H3,(H,16,17)/b11-7+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 276.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 5344766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).