2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide

C14H12Cl2N4O2S — CID 154745911

IUPAC2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide
SMILESCC1c2cc(Cl)c(Cl)cc2CCN1C(=O)C(=O)Nc1cnns1
InChIInChI=1S/C14H12Cl2N4O2S/c1-7-9-5-11(16)10(15)4-8(9)2-3-20(7)14(22)13(21)18-12-6-17-19-23-12/h4-7H,2-3H2,1H3,(H,18,21)
InChIKeyNMOYPLDSGHCCGG-UHFFFAOYSA-N
MW371.25 g/mol
LogP2.93
Rot. Bonds1

About 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide

2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide (PubChem CID 154745911) has the molecular formula C14H12Cl2N4O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide
PubChem CID154745911
Molecular FormulaC14H12Cl2N4O2S
Molecular Weight371.25 g/mol
Exact Mass370.01
IUPAC Name2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide
SMILESCC1c2cc(Cl)c(Cl)cc2CCN1C(=O)C(=O)Nc1cnns1
InChIInChI=1S/C14H12Cl2N4O2S/c1-7-9-5-11(16)10(15)4-8(9)2-3-20(7)14(22)13(21)18-12-6-17-19-23-12/h4-7H,2-3H2,1H3,(H,18,21)
InChIKeyNMOYPLDSGHCCGG-UHFFFAOYSA-N
XLogP2.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide?
The IUPAC name of 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide (CID 154745911) is 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide.
What is the SMILES notation for 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide?
The canonical SMILES for 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide is CC1c2cc(Cl)c(Cl)cc2CCN1C(=O)C(=O)Nc1cnns1.
What is the InChIKey of 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide?
The InChIKey is NMOYPLDSGHCCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2S/c1-7-9-5-11(16)10(15)4-8(9)2-3-20(7)14(22)13(21)18-12-6-17-19-23-12/h4-7H,2-3H2,1H3,(H,18,21).
What are the key properties of 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide?
2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide has a molecular weight of 371.25 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide is sourced from PubChem (CID 154745911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).