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

C20H19N3O5S — CID 8601981

IUPACethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(C)c([N+](=O)[O-])c1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H19N3O5S/c1-5-28-20(25)14(8-13-7-6-10(2)15(9-13)23(26)27)17-21-18(24)16-11(3)12(4)29-19(16)22-17/h6-9H,5H2,1-4H3,(H,21,22,24)/b14-8-
InChIKeyQFHRFAYXYIGGCD-ZSOIEALJSA-N
MW413.46 g/mol
LogP3.92
Rot. Bonds5

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

ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate (PubChem CID 8601981) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
PubChem CID8601981
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Nameethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(C)c([N+](=O)[O-])c1)c1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H19N3O5S/c1-5-28-20(25)14(8-13-7-6-10(2)15(9-13)23(26)27)17-21-18(24)16-11(3)12(4)29-19(16)22-17/h6-9H,5H2,1-4H3,(H,21,22,24)/b14-8-
InChIKeyQFHRFAYXYIGGCD-ZSOIEALJSA-N
XLogP3.92
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.92
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 (E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-nitrophenyl)prop-2-enoate
CID 75458964
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 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-(4-methylsulfanylphenyl)prop-2-enoate
CID 4655849
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-(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-phenylmethoxyphenyl)prop-2-enoate
CID 3949602
2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4795649
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
4-[(E)-2-cyano-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethenyl]-2-methoxy-6-nitrophenolate
CID 7912660
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde
CID 8840604
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 42995693

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of 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) is ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(C)c([N+](=O)[O-])c1)c1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate?
The InChIKey is QFHRFAYXYIGGCD-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-5-28-20(25)14(8-13-7-6-10(2)15(9-13)23(26)27)17-21-18(24)16-11(3)12(4)29-19(16)22-17/h6-9H,5H2,1-4H3,(H,21,22,24)/b14-8-.
What are the key properties of ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate?
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate has a molecular weight of 413.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8601981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).