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

C21H22N2O3S — CID 4215060

IUPACethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1cc(C)ccc1C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H22N2O3S/c1-6-26-21(25)16(10-15-9-11(2)7-8-12(15)3)18-22-19(24)17-13(4)14(5)27-20(17)23-18/h7-10H,6H2,1-5H3,(H,22,23,24)
InChIKeyIADBPCUPCCQYPP-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.32
Rot. Bonds4

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

ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate (PubChem CID 4215060) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate
PubChem CID4215060
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1cc(C)ccc1C)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C21H22N2O3S/c1-6-26-21(25)16(10-15-9-11(2)7-8-12(15)3)18-22-19(24)17-13(4)14(5)27-20(17)23-18/h7-10H,6H2,1-5H3,(H,22,23,24)
InChIKeyIADBPCUPCCQYPP-UHFFFAOYSA-N
XLogP4.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.32
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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Related Compounds

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
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 3-(4-tert-butylphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 3568788
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
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)-3-(4-acetamidophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enoate
CID 8601955
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-(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
5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 142673136
2-[1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4883022
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7912639

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-(2,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate (CID 4215060) is ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate is CCOC(=O)C(=Cc1cc(C)ccc1C)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-(2,5-dimethylphenyl)prop-2-enoate?
The InChIKey is IADBPCUPCCQYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-6-26-21(25)16(10-15-9-11(2)7-8-12(15)3)18-22-19(24)17-13(4)14(5)27-20(17)23-18/h7-10H,6H2,1-5H3,(H,22,23,24).
What are the key properties of ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate?
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(2,5-dimethylphenyl)prop-2-enoate has a molecular weight of 382.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 4215060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).