methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate

C16H17N3O7S — CID 11610923

IUPACmethyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2sccc2[N+](=O)[O-])n(C)c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C16H17N3O7S/c1-16(2,3)15(22)26-10-9(14(21)25-5)17-12(18(4)13(10)20)11-8(19(23)24)6-7-27-11/h6-7H,1-5H3
InChIKeyTUAFUSVZNQSJQU-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.16
Rot. Bonds4

About methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate

methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate (PubChem CID 11610923) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate
PubChem CID11610923
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Namemethyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2sccc2[N+](=O)[O-])n(C)c(=O)c1OC(=O)C(C)(C)C
InChIInChI=1S/C16H17N3O7S/c1-16(2,3)15(22)26-10-9(14(21)25-5)17-12(18(4)13(10)20)11-8(19(23)24)6-7-27-11/h6-7H,1-5H3
InChIKeyTUAFUSVZNQSJQU-UHFFFAOYSA-N
XLogP2.16
TPSA130.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate (CID 11610923) is methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc(-c2sccc2[N+](=O)[O-])n(C)c(=O)c1OC(=O)C(C)(C)C.
What is the InChIKey of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate?
The InChIKey is TUAFUSVZNQSJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-16(2,3)15(22)26-10-9(14(21)25-5)17-12(18(4)13(10)20)11-8(19(23)24)6-7-27-11/h6-7H,1-5H3.
What are the key properties of methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate?
methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate has a molecular weight of 395.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylpropanoyloxy)-1-methyl-2-(3-nitrothiophen-2-yl)-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 11610923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).