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

C21H18ClN3OS — CID 118619949

IUPAC6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(C(S)c4ncccc4Cl)c3)ccc21
InChIInChI=1S/C21H18ClN3OS/c1-25-18-6-4-13(9-14(18)5-7-19(25)26)15-10-16(12-23-11-15)21(27)20-17(22)3-2-8-24-20/h2-4,6,8-12,21,27H,5,7H2,1H3
InChIKeyJQILNQAYFUHWPE-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.73
Rot. Bonds3

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

6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 118619949) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID118619949
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(-c3cncc(C(S)c4ncccc4Cl)c3)ccc21
InChIInChI=1S/C21H18ClN3OS/c1-25-18-6-4-13(9-14(18)5-7-19(25)26)15-10-16(12-23-11-15)21(27)20-17(22)3-2-8-24-20/h2-4,6,8-12,21,27H,5,7H2,1H3
InChIKeyJQILNQAYFUHWPE-UHFFFAOYSA-N
XLogP4.73
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 118619949) is 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(-c3cncc(C(S)c4ncccc4Cl)c3)ccc21.
What is the InChIKey of 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is JQILNQAYFUHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-25-18-6-4-13(9-14(18)5-7-19(25)26)15-10-16(12-23-11-15)21(27)20-17(22)3-2-8-24-20/h2-4,6,8-12,21,27H,5,7H2,1H3.
What are the key properties of 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 395.92 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3-chloro-2-pyridinyl)-sulfanylmethyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118619949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).