9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one

C21H17ClN2O2S — CID 122192883

IUPAC9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2ccc(Cl)cc2sc2c(N3CCC(O)CC3)nc3ccccc3c12
InChIInChI=1S/C21H17ClN2O2S/c22-12-5-6-15-17(11-12)27-20-18(19(15)26)14-3-1-2-4-16(14)23-21(20)24-9-7-13(25)8-10-24/h1-6,11,13,25H,7-10H2
InChIKeyYTYQGEUMCNKLSR-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.58
Rot. Bonds1

About 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one

9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one (PubChem CID 122192883) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one
PubChem CID122192883
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2ccc(Cl)cc2sc2c(N3CCC(O)CC3)nc3ccccc3c12
InChIInChI=1S/C21H17ClN2O2S/c22-12-5-6-15-17(11-12)27-20-18(19(15)26)14-3-1-2-4-16(14)23-21(20)24-9-7-13(25)8-10-24/h1-6,11,13,25H,7-10H2
InChIKeyYTYQGEUMCNKLSR-UHFFFAOYSA-N
XLogP4.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one (CID 122192883) is 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one is O=c1c2ccc(Cl)cc2sc2c(N3CCC(O)CC3)nc3ccccc3c12.
What is the InChIKey of 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
The InChIKey is YTYQGEUMCNKLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c22-12-5-6-15-17(11-12)27-20-18(19(15)26)14-3-1-2-4-16(14)23-21(20)24-9-7-13(25)8-10-24/h1-6,11,13,25H,7-10H2.
What are the key properties of 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one?
9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one has a molecular weight of 396.90 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-(4-hydroxypiperidin-1-yl)thiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 122192883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).