6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one

C23H14ClFN2OS — CID 146501115

IUPAC6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2cc(F)cc(Cl)c2sc2c(NCc3ccccc3)nc3ccccc3c12
InChIInChI=1S/C23H14ClFN2OS/c24-17-11-14(25)10-16-20(28)19-15-8-4-5-9-18(15)27-23(22(19)29-21(16)17)26-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,26,27)
InChIKeyFVENWBGNINKLLN-UHFFFAOYSA-N
MW420.90 g/mol
LogP6.37
Rot. Bonds3

About 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one

6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one (PubChem CID 146501115) has the molecular formula C23H14ClFN2OS and a molecular weight of 420.90 g/mol. Its IUPAC name is 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
PubChem CID146501115
Molecular FormulaC23H14ClFN2OS
Molecular Weight420.90 g/mol
Exact Mass420.05
IUPAC Name6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one
SMILESO=c1c2cc(F)cc(Cl)c2sc2c(NCc3ccccc3)nc3ccccc3c12
InChIInChI=1S/C23H14ClFN2OS/c24-17-11-14(25)10-16-20(28)19-15-8-4-5-9-18(15)27-23(22(19)29-21(16)17)26-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,26,27)
InChIKeyFVENWBGNINKLLN-UHFFFAOYSA-N
XLogP6.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one (CID 146501115) is 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one is O=c1c2cc(F)cc(Cl)c2sc2c(NCc3ccccc3)nc3ccccc3c12.
What is the InChIKey of 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one?
The InChIKey is FVENWBGNINKLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2OS/c24-17-11-14(25)10-16-20(28)19-15-8-4-5-9-18(15)27-23(22(19)29-21(16)17)26-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,26,27).
What are the key properties of 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one?
6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one has a molecular weight of 420.90 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-8-chloro-10-fluorothiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 146501115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).