4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde

C15H13FN2O2S2 — CID 57153699

IUPAC4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde
SMILESNC(COc1ccc(F)c2c1C(C=S)C(=O)N2)c1ccsc1
InChIInChI=1S/C15H13FN2O2S2/c16-10-1-2-12(13-9(6-21)15(19)18-14(10)13)20-5-11(17)8-3-4-22-7-8/h1-4,6-7,9,11H,5,17H2,(H,18,19)
InChIKeyWXBCCAAMURMHQQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.00
Rot. Bonds5

About 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde

4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde (PubChem CID 57153699) has the molecular formula C15H13FN2O2S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde.

Molecular Properties

Compound Name4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde
PubChem CID57153699
Molecular FormulaC15H13FN2O2S2
Molecular Weight336.41 g/mol
Exact Mass336.04
IUPAC Name4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde
SMILESNC(COc1ccc(F)c2c1C(C=S)C(=O)N2)c1ccsc1
InChIInChI=1S/C15H13FN2O2S2/c16-10-1-2-12(13-9(6-21)15(19)18-14(10)13)20-5-11(17)8-3-4-22-7-8/h1-4,6-7,9,11H,5,17H2,(H,18,19)
InChIKeyWXBCCAAMURMHQQ-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde?
The IUPAC name of 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde (CID 57153699) is 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde.
What is the SMILES notation for 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde?
The canonical SMILES for 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde is NC(COc1ccc(F)c2c1C(C=S)C(=O)N2)c1ccsc1.
What is the InChIKey of 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde?
The InChIKey is WXBCCAAMURMHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S2/c16-10-1-2-12(13-9(6-21)15(19)18-14(10)13)20-5-11(17)8-3-4-22-7-8/h1-4,6-7,9,11H,5,17H2,(H,18,19).
What are the key properties of 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde?
4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde has a molecular weight of 336.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-thiophen-3-ylethoxy)-7-fluoro-2-oxo-1,3-dihydroindole-3-carbothialdehyde is sourced from PubChem (CID 57153699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).