(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile

C15H11NOS — CID 6161227

IUPAC(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1
InChIInChI=1S/C15H11NOS/c1-11-7-8-14(18-11)9-13(10-16)15(17)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+
InChIKeyHTRYOZBPIJGRDO-UKTHLTGXSA-N
MW253.33 g/mol
LogP3.85
Rot. Bonds3

About (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile

(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 6161227) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID6161227
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1
InChIInChI=1S/C15H11NOS/c1-11-7-8-14(18-11)9-13(10-16)15(17)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+
InChIKeyHTRYOZBPIJGRDO-UKTHLTGXSA-N
XLogP3.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile (CID 6161227) is (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1.
What is the InChIKey of (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is HTRYOZBPIJGRDO-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H11NOS/c1-11-7-8-14(18-11)9-13(10-16)15(17)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+.
What are the key properties of (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile?
(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 253.33 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6161227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).