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

C20H17F3N2O3S — CID 92964541

IUPACethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1C(F)(F)F)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H17F3N2O3S/c1-4-28-19(27)13(9-12-7-5-6-8-14(12)20(21,22)23)16-24-17(26)15-10(2)11(3)29-18(15)25-16/h5-9H,4H2,1-3H3,(H,24,25,26)/b13-9+
InChIKeyQRVYRTSYRBQVEH-UKTHLTGXSA-N
MW422.43 g/mol
LogP4.72
Rot. Bonds4

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

ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 92964541) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID92964541
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Nameethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1C(F)(F)F)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H17F3N2O3S/c1-4-28-19(27)13(9-12-7-5-6-8-14(12)20(21,22)23)16-24-17(26)15-10(2)11(3)29-18(15)25-16/h5-9H,4H2,1-3H3,(H,24,25,26)/b13-9+
InChIKeyQRVYRTSYRBQVEH-UKTHLTGXSA-N
XLogP4.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate (CID 92964541) is ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1C(F)(F)F)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is QRVYRTSYRBQVEH-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-4-28-19(27)13(9-12-7-5-6-8-14(12)20(21,22)23)16-24-17(26)15-10(2)11(3)29-18(15)25-16/h5-9H,4H2,1-3H3,(H,24,25,26)/b13-9+.
What are the key properties of ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 422.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 92964541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).