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

C22H24N2O5S — CID 3955389

IUPACethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OC)c(OCC)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C22H24N2O5S/c1-6-28-17-11-14(8-9-16(17)27-5)10-15(22(26)29-7-2)19-23-20(25)18-12(3)13(4)30-21(18)24-19/h8-11H,6-7H2,1-5H3,(H,23,24,25)
InChIKeyUXEQFLXQADAOAX-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.11
Rot. Bonds7

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

ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 3955389) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID3955389
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Nameethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OC)c(OCC)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C22H24N2O5S/c1-6-28-17-11-14(8-9-16(17)27-5)10-15(22(26)29-7-2)19-23-20(25)18-12(3)13(4)30-21(18)24-19/h8-11H,6-7H2,1-5H3,(H,23,24,25)
InChIKeyUXEQFLXQADAOAX-UHFFFAOYSA-N
XLogP4.11
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 3568788
ethyl (Z)-3-(4-acetamidophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 8601955
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4655849
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
CID 8601981
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate
CID 75458964
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 4215060
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 3949602
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 3469800
ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
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
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543

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-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 3955389) is ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)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-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(OC)c(OCC)c1)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-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is UXEQFLXQADAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-6-28-17-11-14(8-9-16(17)27-5)10-15(22(26)29-7-2)19-23-20(25)18-12(3)13(4)30-21(18)24-19/h8-11H,6-7H2,1-5H3,(H,23,24,25).
What are the key properties of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate?
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 428.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3955389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).