7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione

C11H5NO4S2 — CID 20717954

IUPAC7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione
SMILESCc1csc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C11H5NO4S2/c1-4-3-17-11-7(4)9(14)10-5(8(11)13)2-6(18-10)12(15)16/h2-3H,1H3
InChIKeyPEIZUWKEEBZLDS-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.80
Rot. Bonds1

About 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione

7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione (PubChem CID 20717954) has the molecular formula C11H5NO4S2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione.

Molecular Properties

Compound Name7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione
PubChem CID20717954
Molecular FormulaC11H5NO4S2
Molecular Weight279.30 g/mol
Exact Mass278.97
IUPAC Name7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione
SMILESCc1csc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C11H5NO4S2/c1-4-3-17-11-7(4)9(14)10-5(8(11)13)2-6(18-10)12(15)16/h2-3H,1H3
InChIKeyPEIZUWKEEBZLDS-UHFFFAOYSA-N
XLogP2.80
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

7-ethyl-2-nitrothieno[2,3-g]quinoline-4,9-dione
CID 141334323
ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate
CID 141334316
2-nitro-8-(2-nitrophenyl)thieno[2,3-g]quinoline-4,9-dione
CID 141334324
N,N,3-trimethyl-5-nitrothiophen-2-amine
CID 102380908
2-(3-methyl-4-oxo-5-propan-2-ylidenecyclopenta[b]thiophen-6-ylidene)propanedinitrile
CID 155267952
4-methylsulfonyl-2-nitrothiophene
CID 5325931
1-(2-methyl-5-nitrothiophen-3-yl)ethanone
CID 118198110
N-butyl-3-methyl-5-nitrothiophen-2-amine
CID 10954913
4-(3-methyl-5-nitrothiophen-2-yl)morpholine
CID 11075160
2,3-diiodo-5-nitrothiophene
CID 10523854
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
4-fluoro-6-methyl-2-nitro-1-benzothiophene
CID 130898234

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione?
The IUPAC name of 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione (CID 20717954) is 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione.
What is the SMILES notation for 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione?
The canonical SMILES for 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione is Cc1csc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O.
What is the InChIKey of 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione?
The InChIKey is PEIZUWKEEBZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5NO4S2/c1-4-3-17-11-7(4)9(14)10-5(8(11)13)2-6(18-10)12(15)16/h2-3H,1H3.
What are the key properties of 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione?
7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione has a molecular weight of 279.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-nitrothieno[2,3-f][1]benzothiole-4,8-dione is sourced from PubChem (CID 20717954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).