5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one

C19H17Cl2N3O2S — CID 70097836

IUPAC5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one
SMILESCN1CCC[C@H]1c1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)nc1
InChIInChI=1S/C19H17Cl2N3O2S/c1-24-6-2-3-14(24)10-4-5-15(22-9-10)27-18-17(25)16-12(21)7-11(20)8-13(16)23-19(18)26/h4-5,7-9,14H,2-3,6H2,1H3,(H2,23,25,26)/t14-/m0/s1
InChIKeyDFXOTKVBJMVURA-AWEZNQCLSA-N
MW422.34 g/mol
LogP4.85
Rot. Bonds3

About 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one

5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one (PubChem CID 70097836) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one
PubChem CID70097836
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one
SMILESCN1CCC[C@H]1c1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)nc1
InChIInChI=1S/C19H17Cl2N3O2S/c1-24-6-2-3-14(24)10-4-5-15(22-9-10)27-18-17(25)16-12(21)7-11(20)8-13(16)23-19(18)26/h4-5,7-9,14H,2-3,6H2,1H3,(H2,23,25,26)/t14-/m0/s1
InChIKeyDFXOTKVBJMVURA-AWEZNQCLSA-N
XLogP4.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one?
The IUPAC name of 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one (CID 70097836) is 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one.
What is the SMILES notation for 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one?
The canonical SMILES for 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one is CN1CCC[C@H]1c1ccc(Sc2c(O)c3c(Cl)cc(Cl)cc3[nH]c2=O)nc1.
What is the InChIKey of 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one?
The InChIKey is DFXOTKVBJMVURA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-24-6-2-3-14(24)10-4-5-15(22-9-10)27-18-17(25)16-12(21)7-11(20)8-13(16)23-19(18)26/h4-5,7-9,14H,2-3,6H2,1H3,(H2,23,25,26)/t14-/m0/s1.
What are the key properties of 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one?
5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one has a molecular weight of 422.34 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-hydroxy-3-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]sulfanyl]-1H-quinolin-2-one is sourced from PubChem (CID 70097836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).