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

C15H13N3OS — CID 789451

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C15H13N3OS/c1-11-4-6-20-14(11)7-13(8-16)15(19)18-10-12-3-2-5-17-9-12/h2-7,9H,10H2,1H3,(H,18,19)/b13-7+
InChIKeyQWEJNWSRYGSBTG-NTUHNPAUSA-N
MW283.36 g/mol
LogP2.67
Rot. Bonds4

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

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 789451) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID789451
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NCc1cccnc1
InChIInChI=1S/C15H13N3OS/c1-11-4-6-20-14(11)7-13(8-16)15(19)18-10-12-3-2-5-17-9-12/h2-7,9H,10H2,1H3,(H,18,19)/b13-7+
InChIKeyQWEJNWSRYGSBTG-NTUHNPAUSA-N
XLogP2.67
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.67
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-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 789451) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NCc1cccnc1.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is QWEJNWSRYGSBTG-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-11-4-6-20-14(11)7-13(8-16)15(19)18-10-12-3-2-5-17-9-12/h2-7,9H,10H2,1H3,(H,18,19)/b13-7+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 283.36 g/mol, XLogP of 2.67, 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-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 789451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).