3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one

C22H20F2N2OS — CID 163741818

IUPAC3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one
SMILESCN(C)CCCn1cc(-c2cc3ccccc3s2)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C22H20F2N2OS/c1-25(2)8-5-9-26-13-16(21-10-14-6-3-4-7-20(14)28-21)22(27)15-11-17(23)18(24)12-19(15)26/h3-4,6-7,10-13H,5,8-9H2,1-2H3
InChIKeyLIKQFVZWRZIPGA-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.11
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one

3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one (PubChem CID 163741818) has the molecular formula C22H20F2N2OS and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one
PubChem CID163741818
Molecular FormulaC22H20F2N2OS
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one
SMILESCN(C)CCCn1cc(-c2cc3ccccc3s2)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C22H20F2N2OS/c1-25(2)8-5-9-26-13-16(21-10-14-6-3-4-7-20(14)28-21)22(27)15-11-17(23)18(24)12-19(15)26/h3-4,6-7,10-13H,5,8-9H2,1-2H3
InChIKeyLIKQFVZWRZIPGA-UHFFFAOYSA-N
XLogP5.11
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one (CID 163741818) is 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one is CN(C)CCCn1cc(-c2cc3ccccc3s2)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one?
The InChIKey is LIKQFVZWRZIPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2OS/c1-25(2)8-5-9-26-13-16(21-10-14-6-3-4-7-20(14)28-21)22(27)15-11-17(23)18(24)12-19(15)26/h3-4,6-7,10-13H,5,8-9H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one?
3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one has a molecular weight of 398.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1-[3-(dimethylamino)propyl]-6,7-difluoroquinolin-4-one is sourced from PubChem (CID 163741818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).