4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one

C17H11N3O4S — CID 16863942

IUPAC4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2N1
InChIInChI=1S/C17H11N3O4S/c21-16-9-19(13-4-2-1-3-12(13)18-16)17(22)15-8-10-7-11(20(23)24)5-6-14(10)25-15/h1-8H,9H2,(H,18,21)
InChIKeyGKJIUXXAZMLGMT-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.41
Rot. Bonds2

About 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one

4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 16863942) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
PubChem CID16863942
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2N1
InChIInChI=1S/C17H11N3O4S/c21-16-9-19(13-4-2-1-3-12(13)18-16)17(22)15-8-10-7-11(20(23)24)5-6-14(10)25-15/h1-8H,9H2,(H,18,21)
InChIKeyGKJIUXXAZMLGMT-UHFFFAOYSA-N
XLogP3.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 26860702
4-(5-nitrofuran-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863934
CID 131866422
CID 131866422
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 26263040
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-(3,4-dihydroxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 103956224

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one (CID 16863942) is 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2N1.
What is the InChIKey of 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is GKJIUXXAZMLGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/c21-16-9-19(13-4-2-1-3-12(13)18-16)17(22)15-8-10-7-11(20(23)24)5-6-14(10)25-15/h1-8H,9H2,(H,18,21).
What are the key properties of 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one?
4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 353.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 16863942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).