1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate

C17H15N3O5S — CID 16796751

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
SMILESCc1sc2nc(C(C)OC(=O)c3ccccc3[N+](=O)[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C17H15N3O5S/c1-8-10(3)26-16-13(8)15(21)18-14(19-16)9(2)25-17(22)11-6-4-5-7-12(11)20(23)24/h4-7,9H,1-3H3,(H,18,19,21)
InChIKeyBTIZHUBLVHUMLA-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.43
Rot. Bonds4

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate (PubChem CID 16796751) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
PubChem CID16796751
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
SMILESCc1sc2nc(C(C)OC(=O)c3ccccc3[N+](=O)[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C17H15N3O5S/c1-8-10(3)26-16-13(8)15(21)18-14(19-16)9(2)25-17(22)11-6-4-5-7-12(11)20(23)24/h4-7,9H,1-3H3,(H,18,19,21)
InChIKeyBTIZHUBLVHUMLA-UHFFFAOYSA-N
XLogP3.43
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylmethoxybenzoate
CID 16522901
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
CID 7530675
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 42978553
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7766702

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate (CID 16796751) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate is Cc1sc2nc(C(C)OC(=O)c3ccccc3[N+](=O)[O-])[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate?
The InChIKey is BTIZHUBLVHUMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-8-10(3)26-16-13(8)15(21)18-14(19-16)9(2)25-17(22)11-6-4-5-7-12(11)20(23)24/h4-7,9H,1-3H3,(H,18,19,21).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate has a molecular weight of 373.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate is sourced from PubChem (CID 16796751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).