(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

C19H14ClNO2S — CID 52553734

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OCc1ccccn1)c1ccc(Cl)s1
InChIInChI=1S/C19H14ClNO2S/c20-19-11-10-18(24-19)16(22)9-8-14-5-1-2-7-17(14)23-13-15-6-3-4-12-21-15/h1-12H,13H2/b9-8+
InChIKeyIOVQWEOTTSASLU-CMDGGOBGSA-N
MW355.85 g/mol
LogP5.27
Rot. Bonds6

About (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 52553734) has the molecular formula C19H14ClNO2S and a molecular weight of 355.85 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID52553734
Molecular FormulaC19H14ClNO2S
Molecular Weight355.85 g/mol
Exact Mass355.04
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OCc1ccccn1)c1ccc(Cl)s1
InChIInChI=1S/C19H14ClNO2S/c20-19-11-10-18(24-19)16(22)9-8-14-5-1-2-7-17(14)23-13-15-6-3-4-12-21-15/h1-12H,13H2/b9-8+
InChIKeyIOVQWEOTTSASLU-CMDGGOBGSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.27
H-Bond Donors ≤ 50
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)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 52553734) is (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1OCc1ccccn1)c1ccc(Cl)s1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is IOVQWEOTTSASLU-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14ClNO2S/c20-19-11-10-18(24-19)16(22)9-8-14-5-1-2-7-17(14)23-13-15-6-3-4-12-21-15/h1-12H,13H2/b9-8+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 355.85 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-[2-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52553734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).