ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate

C26H24N2O4S — CID 3949602

IUPACethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C26H24N2O4S/c1-4-31-26(30)21(23-27-24(29)22-16(2)17(3)33-25(22)28-23)14-18-10-12-20(13-11-18)32-15-19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3,(H,27,28,29)
InChIKeyWUZPVQHUYGGLRH-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.28
Rot. Bonds7

About ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate

ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 3949602) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID3949602
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Nameethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C26H24N2O4S/c1-4-31-26(30)21(23-27-24(29)22-16(2)17(3)33-25(22)28-23)14-18-10-12-20(13-11-18)32-15-19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3,(H,27,28,29)
InChIKeyWUZPVQHUYGGLRH-UHFFFAOYSA-N
XLogP5.28
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
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-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate (CID 3949602) is ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is WUZPVQHUYGGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-4-31-26(30)21(23-27-24(29)22-16(2)17(3)33-25(22)28-23)14-18-10-12-20(13-11-18)32-15-19-8-6-5-7-9-19/h5-14H,4,15H2,1-3H3,(H,27,28,29).
What are the key properties of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate?
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 460.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3949602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).