(E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one

C19H13NO2S2 — CID 5470457

IUPAC(E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(C(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C19H13NO2S2/c21-18(10-8-14-4-2-12-23-14)16-6-1-7-17(20-16)19(22)11-9-15-5-3-13-24-15/h1-13H/b10-8+,11-9+
InChIKeyJXBUPEYXXASESD-GFULKKFKSA-N
MW351.45 g/mol
LogP5.00
Rot. Bonds6

About (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one

(E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one (PubChem CID 5470457) has the molecular formula C19H13NO2S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
PubChem CID5470457
Molecular FormulaC19H13NO2S2
Molecular Weight351.45 g/mol
Exact Mass351.04
IUPAC Name(E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cccc(C(=O)/C=C/c2cccs2)n1
InChIInChI=1S/C19H13NO2S2/c21-18(10-8-14-4-2-12-23-14)16-6-1-7-17(20-16)19(22)11-9-15-5-3-13-24-15/h1-13H/b10-8+,11-9+
InChIKeyJXBUPEYXXASESD-GFULKKFKSA-N
XLogP5.00
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one (CID 5470457) is (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1cccs1)c1cccc(C(=O)/C=C/c2cccs2)n1.
What is the InChIKey of (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The InChIKey is JXBUPEYXXASESD-GFULKKFKSA-N. The full InChI is InChI=1S/C19H13NO2S2/c21-18(10-8-14-4-2-12-23-14)16-6-1-7-17(20-16)19(22)11-9-15-5-3-13-24-15/h1-13H/b10-8+,11-9+.
What are the key properties of (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
(E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-1-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 5470457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).