ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate

C24H19N3O4S — CID 6199212

IUPACethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1
InChIInChI=1S/C24H19N3O4S/c1-4-30-24(29)16-7-5-15(6-8-16)19-10-9-18(31-19)11-17(12-25)21-26-22(28)20-13(2)14(3)32-23(20)27-21/h5-11H,4H2,1-3H3,(H,26,27,28)/b17-11+
InChIKeyMTKLSOXWOHRNRE-GZTJUZNOSA-N
MW445.50 g/mol
LogP5.10
Rot. Bonds5

About ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate (PubChem CID 6199212) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
PubChem CID6199212
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Nameethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1
InChIInChI=1S/C24H19N3O4S/c1-4-30-24(29)16-7-5-15(6-8-16)19-10-9-18(31-19)11-17(12-25)21-26-22(28)20-13(2)14(3)32-23(20)27-21/h5-11H,4H2,1-3H3,(H,26,27,28)/b17-11+
InChIKeyMTKLSOXWOHRNRE-GZTJUZNOSA-N
XLogP5.10
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate (CID 6199212) is ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
The InChIKey is MTKLSOXWOHRNRE-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-4-30-24(29)16-7-5-15(6-8-16)19-10-9-18(31-19)11-17(12-25)21-26-22(28)20-13(2)14(3)32-23(20)27-21/h5-11H,4H2,1-3H3,(H,26,27,28)/b17-11+.
What are the key properties of ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate has a molecular weight of 445.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 6199212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).