1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione

C15H11F2NO2S — CID 80747613

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
SMILESCCc1ccc(CN2C(=O)C(=O)c3cc(F)c(F)cc32)s1
InChIInChI=1S/C15H11F2NO2S/c1-2-8-3-4-9(21-8)7-18-13-6-12(17)11(16)5-10(13)14(19)15(18)20/h3-6H,2,7H2,1H3
InChIKeyXQEMZTQGKSPRPQ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.32
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione

1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80747613) has the molecular formula C15H11F2NO2S and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
PubChem CID80747613
Molecular FormulaC15H11F2NO2S
Molecular Weight307.32 g/mol
Exact Mass307.05
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
SMILESCCc1ccc(CN2C(=O)C(=O)c3cc(F)c(F)cc32)s1
InChIInChI=1S/C15H11F2NO2S/c1-2-8-3-4-9(21-8)7-18-13-6-12(17)11(16)5-10(13)14(19)15(18)20/h3-6H,2,7H2,1H3
InChIKeyXQEMZTQGKSPRPQ-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione (CID 80747613) is 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione is CCc1ccc(CN2C(=O)C(=O)c3cc(F)c(F)cc32)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is XQEMZTQGKSPRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2S/c1-2-8-3-4-9(21-8)7-18-13-6-12(17)11(16)5-10(13)14(19)15(18)20/h3-6H,2,7H2,1H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione?
1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 307.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80747613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).