2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione

C14H14N4O2S — CID 62209408

IUPAC2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESCCNc1snnc1CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H14N4O2S/c1-2-15-13-11(16-17-21-13)8-18-12(19)7-9-5-3-4-6-10(9)14(18)20/h3-6,15H,2,7-8H2,1H3
InChIKeyCCECPUWJTAOHJG-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.70
Rot. Bonds4

About 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione

2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 62209408) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID62209408
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione
SMILESCCNc1snnc1CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C14H14N4O2S/c1-2-15-13-11(16-17-21-13)8-18-12(19)7-9-5-3-4-6-10(9)14(18)20/h3-6,15H,2,7-8H2,1H3
InChIKeyCCECPUWJTAOHJG-UHFFFAOYSA-N
XLogP1.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dihydroisoindol-2-ylmethyl)-N-ethylthiadiazol-5-amine
CID 62231992
2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione
CID 163466681
2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
CID 103057161
1-[(5-hydrazinylthiadiazol-4-yl)methyl]-3,4-dihydroquinolin-2-one
CID 62245783
2-(2-aminobutyl)-4H-isoquinoline-1,3-dione
CID 62038047
2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 60975233
1-[[5-(ethylamino)thiadiazol-4-yl]methyl]pyrrole-2-carbonitrile
CID 114652327
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 54880599
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione
CID 60796606

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione (CID 62209408) is 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione is CCNc1snnc1CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is CCECPUWJTAOHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-2-15-13-11(16-17-21-13)8-18-12(19)7-9-5-3-4-6-10(9)14(18)20/h3-6,15H,2,7-8H2,1H3.
What are the key properties of 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione?
2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 302.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62209408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).