3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one

C14H11N2O3S2+ — CID 172828217

IUPAC3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one
SMILESCS[s+]1cccc1C=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N2O3S2/c1-20-21-6-2-3-10(21)8-12-11-7-9(16(18)19)4-5-13(11)15-14(12)17/h2-8H,1H3/p+1
InChIKeyVDXBTARXTYTYET-UHFFFAOYSA-O
MW319.39 g/mol
LogP3.96
Rot. Bonds3

About 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one

3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 172828217) has the molecular formula C14H11N2O3S2+ and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID172828217
Molecular FormulaC14H11N2O3S2+
Molecular Weight319.39 g/mol
Exact Mass319.02
IUPAC Name3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one
SMILESCS[s+]1cccc1C=C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N2O3S2/c1-20-21-6-2-3-10(21)8-12-11-7-9(16(18)19)4-5-13(11)15-14(12)17/h2-8H,1H3/p+1
InChIKeyVDXBTARXTYTYET-UHFFFAOYSA-O
XLogP3.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(3Z)-5-nitro-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 10658651
3-[(2,6-dichlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 75299377
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
(3E)-3-[(5-bromofuran-2-yl)methylidene]-5-nitro-1H-indol-2-one
CID 46233682
5-nitro-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
CID 57167088
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
5-nitro-3-[(3-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 57256229
(3Z)-3-[(3-tert-butyl-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 58843060
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one (CID 172828217) is 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one is CS[s+]1cccc1C=C1C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is VDXBTARXTYTYET-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H10N2O3S2/c1-20-21-6-2-3-10(21)8-12-11-7-9(16(18)19)4-5-13(11)15-14(12)17/h2-8H,1H3/p+1.
What are the key properties of 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one?
3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 319.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfanylthiophen-1-ium-2-yl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 172828217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).