6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one

C15H12Cl3NOS — CID 107964798

IUPAC6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Cl)c3cc(Cl)sc3Cl)ccc21
InChIInChI=1S/C15H12Cl3NOS/c1-19-11-4-2-9(6-8(11)3-5-13(19)20)14(17)10-7-12(16)21-15(10)18/h2,4,6-7,14H,3,5H2,1H3
InChIKeyNGIMMMCKVGYLFD-UHFFFAOYSA-N
MW360.69 g/mol
LogP5.29
Rot. Bonds2

About 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 107964798) has the molecular formula C15H12Cl3NOS and a molecular weight of 360.69 g/mol. Its IUPAC name is 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID107964798
Molecular FormulaC15H12Cl3NOS
Molecular Weight360.69 g/mol
Exact Mass358.97
IUPAC Name6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Cl)c3cc(Cl)sc3Cl)ccc21
InChIInChI=1S/C15H12Cl3NOS/c1-19-11-4-2-9(6-8(11)3-5-13(19)20)14(17)10-7-12(16)21-15(10)18/h2,4,6-7,14H,3,5H2,1H3
InChIKeyNGIMMMCKVGYLFD-UHFFFAOYSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.69
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 107964798) is 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(Cl)c3cc(Cl)sc3Cl)ccc21.
What is the InChIKey of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is NGIMMMCKVGYLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NOS/c1-19-11-4-2-9(6-8(11)3-5-13(19)20)14(17)10-7-12(16)21-15(10)18/h2,4,6-7,14H,3,5H2,1H3.
What are the key properties of 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 360.69 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 107964798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).