6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one

C20H17FN2OS — CID 161026331

IUPAC6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one
SMILESCCCCNc1nc2ccccc2c2c(=O)c3cccc(F)c3sc12
InChIInChI=1S/C20H17FN2OS/c1-2-3-11-22-20-19-16(12-7-4-5-10-15(12)23-20)17(24)13-8-6-9-14(21)18(13)25-19/h4-10H,2-3,11H2,1H3,(H,22,23)
InChIKeySHRLFWFKSFCZJG-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.31
Rot. Bonds4

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

6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one (PubChem CID 161026331) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one.

Molecular Properties

Compound Name6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one
PubChem CID161026331
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one
SMILESCCCCNc1nc2ccccc2c2c(=O)c3cccc(F)c3sc12
InChIInChI=1S/C20H17FN2OS/c1-2-3-11-22-20-19-16(12-7-4-5-10-15(12)23-20)17(24)13-8-6-9-14(21)18(13)25-19/h4-10H,2-3,11H2,1H3,(H,22,23)
InChIKeySHRLFWFKSFCZJG-UHFFFAOYSA-N
XLogP5.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(butylamino)-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one;6-[3-(propylamino)propylamino]-10-(trifluoromethyl)thiochromeno[2,3-c]quinolin-12-one
CID 165035189
8-fluoro-6-piperazin-1-ylthiochromeno[2,3-c]quinolin-12-one
CID 163325141
6-(2-hydroxyethylamino)-10-methoxythiochromeno[2,3-c]quinolin-12-one
CID 139572274
4-(butylamino)-2-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 141107442
ethyl 3-amino-4-(butylamino)thieno[3,2-c]quinoline-2-carboxylate
CID 11163711
4-chloro-6-(propylamino)thiochromeno[2,3-c]quinolin-12-one
CID 175359513
3-(2-bromophenyl)-N-butyl-4-chloroquinolin-2-amine
CID 72701858
4-(butylamino)-2-(3-chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 141107443
2-butyl-7-fluoro-1,3-benzothiazole
CID 175941310
10-fluoro-6-(pyridin-2-ylamino)thiochromeno[2,3-c]quinolin-12-one
CID 146501121
10-fluoro-6-propoxythiochromeno[2,3-c]quinolin-12-one
CID 158249277
2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one?
The IUPAC name of 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one (CID 161026331) is 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one.
What is the SMILES notation for 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one?
The canonical SMILES for 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one is CCCCNc1nc2ccccc2c2c(=O)c3cccc(F)c3sc12.
What is the InChIKey of 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one?
The InChIKey is SHRLFWFKSFCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c1-2-3-11-22-20-19-16(12-7-4-5-10-15(12)23-20)17(24)13-8-6-9-14(21)18(13)25-19/h4-10H,2-3,11H2,1H3,(H,22,23).
What are the key properties of 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one?
6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one has a molecular weight of 352.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-8-fluorothiochromeno[2,3-c]quinolin-12-one is sourced from PubChem (CID 161026331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).