[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate

C19H11NO4S — CID 2017736

IUPAC[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccs1
InChIInChI=1S/C19H11NO4S/c21-18-14-4-3-13(23-19(22)17-2-1-9-25-17)11-15(14)24-16(18)10-12-5-7-20-8-6-12/h1-11H/b16-10-
InChIKeyQQWCBBJHJCQWPB-YBEGLDIGSA-N
MW349.37 g/mol
LogP3.98
Rot. Bonds3

About [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate

[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate (PubChem CID 2017736) has the molecular formula C19H11NO4S and a molecular weight of 349.37 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate
PubChem CID2017736
Molecular FormulaC19H11NO4S
Molecular Weight349.37 g/mol
Exact Mass349.04
IUPAC Name[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccs1
InChIInChI=1S/C19H11NO4S/c21-18-14-4-3-13(23-19(22)17-2-1-9-25-17)11-15(14)24-16(18)10-12-5-7-20-8-6-12/h1-11H/b16-10-
InChIKeyQQWCBBJHJCQWPB-YBEGLDIGSA-N
XLogP3.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate (CID 2017736) is [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate is O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccs1.
What is the InChIKey of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate?
The InChIKey is QQWCBBJHJCQWPB-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H11NO4S/c21-18-14-4-3-13(23-19(22)17-2-1-9-25-17)11-15(14)24-16(18)10-12-5-7-20-8-6-12/h1-11H/b16-10-.
What are the key properties of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate?
[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2017736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).