(E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile

C15H11NOS — CID 1488533

IUPAC(E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile
SMILESCC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1
InChIInChI=1S/C15H11NOS/c1-11(17)14-7-8-15(18-14)13(10-16)9-12-5-3-2-4-6-12/h2-9H,1H3/b13-9+
InChIKeyPWKXNPBXINMKID-UKTHLTGXSA-N
MW253.33 g/mol
LogP4.01
Rot. Bonds3

About (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile

(E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile (PubChem CID 1488533) has the molecular formula C15H11NOS and a molecular weight of 253.33 g/mol. Its IUPAC name is (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile
PubChem CID1488533
Molecular FormulaC15H11NOS
Molecular Weight253.33 g/mol
Exact Mass253.06
IUPAC Name(E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile
SMILESCC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1
InChIInChI=1S/C15H11NOS/c1-11(17)14-7-8-15(18-14)13(10-16)9-12-5-3-2-4-6-12/h2-9H,1H3/b13-9+
InChIKeyPWKXNPBXINMKID-UKTHLTGXSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile (CID 1488533) is (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile is CC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1.
What is the InChIKey of (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile?
The InChIKey is PWKXNPBXINMKID-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H11NOS/c1-11(17)14-7-8-15(18-14)13(10-16)9-12-5-3-2-4-6-12/h2-9H,1H3/b13-9+.
What are the key properties of (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile?
(E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile has a molecular weight of 253.33 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-acetylthiophen-2-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 1488533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).