1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one

C13H13N3O4S — CID 75502373

IUPAC1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one
SMILESCC(=O)c1cc([N+](=O)[O-])c(NCCn2ccccc2=O)s1
InChIInChI=1S/C13H13N3O4S/c1-9(17)11-8-10(16(19)20)13(21-11)14-5-7-15-6-3-2-4-12(15)18/h2-4,6,8,14H,5,7H2,1H3
InChIKeyRQEJSCYTDWGRKO-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.13
Rot. Bonds6

About 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one

1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one (PubChem CID 75502373) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one
PubChem CID75502373
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one
SMILESCC(=O)c1cc([N+](=O)[O-])c(NCCn2ccccc2=O)s1
InChIInChI=1S/C13H13N3O4S/c1-9(17)11-8-10(16(19)20)13(21-11)14-5-7-15-6-3-2-4-12(15)18/h2-4,6,8,14H,5,7H2,1H3
InChIKeyRQEJSCYTDWGRKO-UHFFFAOYSA-N
XLogP2.13
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.13
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-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one (CID 75502373) is 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one is CC(=O)c1cc([N+](=O)[O-])c(NCCn2ccccc2=O)s1.
What is the InChIKey of 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one?
The InChIKey is RQEJSCYTDWGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9(17)11-8-10(16(19)20)13(21-11)14-5-7-15-6-3-2-4-12(15)18/h2-4,6,8,14H,5,7H2,1H3.
What are the key properties of 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one?
1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one has a molecular weight of 307.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-acetyl-3-nitrothiophen-2-yl)amino]ethyl]pyridin-2-one is sourced from PubChem (CID 75502373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).