(E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide

C17H13FN2OS — CID 24604572

IUPAC(E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(F)cc2)s1)C(=O)NC1CC1
InChIInChI=1S/C17H13FN2OS/c18-13-3-1-11(2-4-13)16-8-7-15(22-16)9-12(10-19)17(21)20-14-5-6-14/h1-4,7-9,14H,5-6H2,(H,20,21)/b12-9+
InChIKeyDHNWLYHWSIXTIS-FMIVXFBMSA-N
MW312.37 g/mol
LogP3.74
Rot. Bonds4

About (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 24604572) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID24604572
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(F)cc2)s1)C(=O)NC1CC1
InChIInChI=1S/C17H13FN2OS/c18-13-3-1-11(2-4-13)16-8-7-15(22-16)9-12(10-19)17(21)20-14-5-6-14/h1-4,7-9,14H,5-6H2,(H,20,21)/b12-9+
InChIKeyDHNWLYHWSIXTIS-FMIVXFBMSA-N
XLogP3.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide (CID 24604572) is (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(F)cc2)s1)C(=O)NC1CC1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is DHNWLYHWSIXTIS-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H13FN2OS/c18-13-3-1-11(2-4-13)16-8-7-15(22-16)9-12(10-19)17(21)20-14-5-6-14/h1-4,7-9,14H,5-6H2,(H,20,21)/b12-9+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 312.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 24604572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).