1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one

C12H10N2O4S — CID 18127616

IUPAC1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C12H10N2O4S/c1-8-2-4-11(19-8)10(15)7-13-6-9(14(17)18)3-5-12(13)16/h2-6H,7H2,1H3
InChIKeyRGSSSRPXIMXRNA-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 18127616) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID18127616
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESCc1ccc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)s1
InChIInChI=1S/C12H10N2O4S/c1-8-2-4-11(19-8)10(15)7-13-6-9(14(17)18)3-5-12(13)16/h2-6H,7H2,1H3
InChIKeyRGSSSRPXIMXRNA-UHFFFAOYSA-N
XLogP2.01
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Oxo-2-(thiophen-2-yl)ethyl)pyridin-2(1H)-one
CID 680784
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 60659653
1-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310473
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81320327
N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)-N-(thiophen-2-ylmethyl)acetamide
CID 9110315
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]pyridin-2-one
CID 57701780
3-(Dimethylamino)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-2-one
CID 145770765
5-Nitro-2-oxo-1-(2-oxo-2-thiophen-2-ylethyl)pyridine-3-carbonitrile
CID 8632243
1-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632246
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632273
1-[2-(5-Ethylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632521
1-[2-(5-Methylthiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 18127616) is 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one is Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)s1.
What is the InChIKey of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is RGSSSRPXIMXRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c1-8-2-4-11(19-8)10(15)7-13-6-9(14(17)18)3-5-12(13)16/h2-6H,7H2,1H3.
What are the key properties of 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 278.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 18127616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).