ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate

C14H8N2O6S — CID 141334316

IUPACethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C14H8N2O6S/c1-2-22-14(19)6-3-4-15-10-9(6)12(18)13-7(11(10)17)5-8(23-13)16(20)21/h3-5H,2H2,1H3
InChIKeyZUUCIQQJOGPPIC-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.00
Rot. Bonds3

About ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate

ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate (PubChem CID 141334316) has the molecular formula C14H8N2O6S and a molecular weight of 332.29 g/mol. Its IUPAC name is ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate
PubChem CID141334316
Molecular FormulaC14H8N2O6S
Molecular Weight332.29 g/mol
Exact Mass332.01
IUPAC Nameethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C14H8N2O6S/c1-2-22-14(19)6-3-4-15-10-9(6)12(18)13-7(11(10)17)5-8(23-13)16(20)21/h3-5H,2H2,1H3
InChIKeyZUUCIQQJOGPPIC-UHFFFAOYSA-N
XLogP2.00
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-8-(2-nitrophenyl)thieno[2,3-g]quinoline-4,9-dione
CID 141334324
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione
CID 141334323
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione
CID 20717954
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
ethyl 6-methoxy-8-nitroquinoline-4-carboxylate
CID 623967
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate?
The IUPAC name of ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate (CID 141334316) is ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate.
What is the SMILES notation for ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate?
The canonical SMILES for ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate is CCOC(=O)c1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O.
What is the InChIKey of ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate?
The InChIKey is ZUUCIQQJOGPPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O6S/c1-2-22-14(19)6-3-4-15-10-9(6)12(18)13-7(11(10)17)5-8(23-13)16(20)21/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate?
ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate has a molecular weight of 332.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate is sourced from PubChem (CID 141334316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).