ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate

C21H19NO3S2 — CID 10157669

IUPACethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESC=C/C=C(\C=C/C)c1c(C(=O)OCC)sc2c1ccc(=O)n2-c1ccsc1
InChIInChI=1S/C21H19NO3S2/c1-4-7-14(8-5-2)18-16-9-10-17(23)22(15-11-12-26-13-15)20(16)27-19(18)21(24)25-6-3/h4-5,7-13H,1,6H2,2-3H3/b8-5-,14-7+
InChIKeyFDZXIDMZTNBKJA-FWODXUKCSA-N
MW397.52 g/mol
LogP5.44
Rot. Bonds6

About ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 10157669) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID10157669
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Nameethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate
SMILESC=C/C=C(\C=C/C)c1c(C(=O)OCC)sc2c1ccc(=O)n2-c1ccsc1
InChIInChI=1S/C21H19NO3S2/c1-4-7-14(8-5-2)18-16-9-10-17(23)22(15-11-12-26-13-15)20(16)27-19(18)21(24)25-6-3/h4-5,7-13H,1,6H2,2-3H3/b8-5-,14-7+
InChIKeyFDZXIDMZTNBKJA-FWODXUKCSA-N
XLogP5.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate (CID 10157669) is ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate is C=C/C=C(\C=C/C)c1c(C(=O)OCC)sc2c1ccc(=O)n2-c1ccsc1.
What is the InChIKey of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is FDZXIDMZTNBKJA-FWODXUKCSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-4-7-14(8-5-2)18-16-9-10-17(23)22(15-11-12-26-13-15)20(16)27-19(18)21(24)25-6-3/h4-5,7-13H,1,6H2,2-3H3/b8-5-,14-7+.
What are the key properties of ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 10157669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).