(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide

C20H17FN2O2S — CID 46598543

IUPAC(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide
SMILESCOc1ncccc1CNC(=O)/C=C/c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C20H17FN2O2S/c1-25-20-14(5-4-12-22-20)13-23-19(24)11-9-15-8-10-18(26-15)16-6-2-3-7-17(16)21/h2-12H,13H2,1H3,(H,23,24)/b11-9+
InChIKeyXEFYSHGJPQQMSA-PKNBQFBNSA-N
MW368.43 g/mol
LogP4.29
Rot. Bonds6

About (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide

(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 46598543) has the molecular formula C20H17FN2O2S and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide
PubChem CID46598543
Molecular FormulaC20H17FN2O2S
Molecular Weight368.43 g/mol
Exact Mass368.10
IUPAC Name(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide
SMILESCOc1ncccc1CNC(=O)/C=C/c1ccc(-c2ccccc2F)s1
InChIInChI=1S/C20H17FN2O2S/c1-25-20-14(5-4-12-22-20)13-23-19(24)11-9-15-8-10-18(26-15)16-6-2-3-7-17(16)21/h2-12H,13H2,1H3,(H,23,24)/b11-9+
InChIKeyXEFYSHGJPQQMSA-PKNBQFBNSA-N
XLogP4.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide (CID 46598543) is (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide is COc1ncccc1CNC(=O)/C=C/c1ccc(-c2ccccc2F)s1.
What is the InChIKey of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is XEFYSHGJPQQMSA-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H17FN2O2S/c1-25-20-14(5-4-12-22-20)13-23-19(24)11-9-15-8-10-18(26-15)16-6-2-3-7-17(16)21/h2-12H,13H2,1H3,(H,23,24)/b11-9+.
What are the key properties of (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 368.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 46598543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).