3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one

C11H7Cl2NO2S — CID 142658903

IUPAC3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one
SMILESCC(=O)C1C(=O)c2ccc(Cl)c(Cl)c2NC1=S
InChIInChI=1S/C11H7Cl2NO2S/c1-4(15)7-10(16)5-2-3-6(12)8(13)9(5)14-11(7)17/h2-3,7H,1H3,(H,14,17)
InChIKeyNOBULAMSRMGRLS-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.13
Rot. Bonds1

About 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one

3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one (PubChem CID 142658903) has the molecular formula C11H7Cl2NO2S and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one
PubChem CID142658903
Molecular FormulaC11H7Cl2NO2S
Molecular Weight288.16 g/mol
Exact Mass286.96
IUPAC Name3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one
SMILESCC(=O)C1C(=O)c2ccc(Cl)c(Cl)c2NC1=S
InChIInChI=1S/C11H7Cl2NO2S/c1-4(15)7-10(16)5-2-3-6(12)8(13)9(5)14-11(7)17/h2-3,7H,1H3,(H,14,17)
InChIKeyNOBULAMSRMGRLS-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one (CID 142658903) is 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one is CC(=O)C1C(=O)c2ccc(Cl)c(Cl)c2NC1=S.
What is the InChIKey of 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one?
The InChIKey is NOBULAMSRMGRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO2S/c1-4(15)7-10(16)5-2-3-6(12)8(13)9(5)14-11(7)17/h2-3,7H,1H3,(H,14,17).
What are the key properties of 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one?
3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one has a molecular weight of 288.16 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7,8-dichloro-2-sulfanylidene-1H-quinolin-4-one is sourced from PubChem (CID 142658903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).