1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

C12H11N3O5S — CID 63800123

IUPAC1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESCCc1ccc(C(=O)Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1
InChIInChI=1S/C12H11N3O5S/c1-2-7-3-4-10(21-7)9(16)6-14-5-8(15(19)20)11(17)13-12(14)18/h3-5H,2,6H2,1H3,(H,13,17,18)
InChIKeyBEMYSJBAJRZRDA-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.95
Rot. Bonds5

About 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione

1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63800123) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
PubChem CID63800123
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione
SMILESCCc1ccc(C(=O)Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1
InChIInChI=1S/C12H11N3O5S/c1-2-7-3-4-10(21-7)9(16)6-14-5-8(15(19)20)11(17)13-12(14)18/h3-5H,2,6H2,1H3,(H,13,17,18)
InChIKeyBEMYSJBAJRZRDA-UHFFFAOYSA-N
XLogP0.95
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione (CID 63800123) is 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is CCc1ccc(C(=O)Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)s1.
What is the InChIKey of 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is BEMYSJBAJRZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-2-7-3-4-10(21-7)9(16)6-14-5-8(15(19)20)11(17)13-12(14)18/h3-5H,2,6H2,1H3,(H,13,17,18).
What are the key properties of 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione?
1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 309.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63800123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).