5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one

C20H19FN2OS — CID 10991847

IUPAC5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one
SMILESCN(C)CCCn1c(=O)c2sc3cc(F)ccc3c2c2ccccc21
InChIInChI=1S/C20H19FN2OS/c1-22(2)10-5-11-23-16-7-4-3-6-14(16)18-15-9-8-13(21)12-17(15)25-19(18)20(23)24/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyVRWOBVDRULMZAC-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds4

About 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one

5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one (PubChem CID 10991847) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one
PubChem CID10991847
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one
SMILESCN(C)CCCn1c(=O)c2sc3cc(F)ccc3c2c2ccccc21
InChIInChI=1S/C20H19FN2OS/c1-22(2)10-5-11-23-16-7-4-3-6-14(16)18-15-9-8-13(21)12-17(15)25-19(18)20(23)24/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyVRWOBVDRULMZAC-UHFFFAOYSA-N
XLogP4.46
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one?
The IUPAC name of 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one (CID 10991847) is 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one.
What is the SMILES notation for 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one?
The canonical SMILES for 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one is CN(C)CCCn1c(=O)c2sc3cc(F)ccc3c2c2ccccc21.
What is the InChIKey of 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one?
The InChIKey is VRWOBVDRULMZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-22(2)10-5-11-23-16-7-4-3-6-14(16)18-15-9-8-13(21)12-17(15)25-19(18)20(23)24/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one?
5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one has a molecular weight of 354.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyl]-9-fluoro-[1]benzothiolo[2,3-c]quinolin-6-one is sourced from PubChem (CID 10991847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).