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

C19H17N3O5S — CID 75458964

IUPACethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H17N3O5S/c1-4-27-19(24)14(9-12-5-7-13(8-6-12)22(25)26)16-20-17(23)15-10(2)11(3)28-18(15)21-16/h5-9H,4H2,1-3H3,(H,20,21,23)/b14-9+
InChIKeySDXHBDGMJZCBKD-NTEUORMPSA-N
MW399.43 g/mol
LogP3.61
Rot. Bonds5

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

ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 75458964) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID75458964
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Nameethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C19H17N3O5S/c1-4-27-19(24)14(9-12-5-7-13(8-6-12)22(25)26)16-20-17(23)15-10(2)11(3)28-18(15)21-16/h5-9H,4H2,1-3H3,(H,20,21,23)/b14-9+
InChIKeySDXHBDGMJZCBKD-NTEUORMPSA-N
XLogP3.61
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 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-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 3955389
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 (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 92964541
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7766593
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4795649
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888266

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-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate (CID 75458964) is ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)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-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)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-(4-nitrophenyl)prop-2-enoate?
The InChIKey is SDXHBDGMJZCBKD-NTEUORMPSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-4-27-19(24)14(9-12-5-7-13(8-6-12)22(25)26)16-20-17(23)15-10(2)11(3)28-18(15)21-16/h5-9H,4H2,1-3H3,(H,20,21,23)/b14-9+.
What are the key properties of ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate?
ethyl (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 399.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 75458964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).