ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate

C25H20N2O3S — CID 22318941

IUPACethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1sccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIInChI=1S/C25H20N2O3S/c1-3-30-25(29)17(2)23-20(12-14-31-23)21-15-18(22-11-7-8-13-26-22)16-27(24(21)28)19-9-5-4-6-10-19/h4-16H,2-3H2,1H3
InChIKeyXYFCWGAQTYWFJD-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.20
Rot. Bonds6

About ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate

ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate (PubChem CID 22318941) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate
PubChem CID22318941
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1sccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIInChI=1S/C25H20N2O3S/c1-3-30-25(29)17(2)23-20(12-14-31-23)21-15-18(22-11-7-8-13-26-22)16-27(24(21)28)19-9-5-4-6-10-19/h4-16H,2-3H2,1H3
InChIKeyXYFCWGAQTYWFJD-UHFFFAOYSA-N
XLogP5.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate (CID 22318941) is ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate is C=C(C(=O)OCC)c1sccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is XYFCWGAQTYWFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-3-30-25(29)17(2)23-20(12-14-31-23)21-15-18(22-11-7-8-13-26-22)16-27(24(21)28)19-9-5-4-6-10-19/h4-16H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate?
ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 428.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 22318941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).