1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one

C25H24FN3OS — CID 10972107

IUPAC1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc2cccc(N3CCN(CCC(=O)c4csc5ccc(F)cc45)CC3)c2n1
InChIInChI=1S/C25H24FN3OS/c1-17-5-6-18-3-2-4-22(25(18)27-17)29-13-11-28(12-14-29)10-9-23(30)21-16-31-24-8-7-19(26)15-20(21)24/h2-8,15-16H,9-14H2,1H3
InChIKeyGJYXHSYIEGYRFL-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.29
Rot. Bonds5

About 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one

1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one (PubChem CID 10972107) has the molecular formula C25H24FN3OS and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one
PubChem CID10972107
Molecular FormulaC25H24FN3OS
Molecular Weight433.55 g/mol
Exact Mass433.16
IUPAC Name1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc2cccc(N3CCN(CCC(=O)c4csc5ccc(F)cc45)CC3)c2n1
InChIInChI=1S/C25H24FN3OS/c1-17-5-6-18-3-2-4-22(25(18)27-17)29-13-11-28(12-14-29)10-9-23(30)21-16-31-24-8-7-19(26)15-20(21)24/h2-8,15-16H,9-14H2,1H3
InChIKeyGJYXHSYIEGYRFL-UHFFFAOYSA-N
XLogP5.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one (CID 10972107) is 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one is Cc1ccc2cccc(N3CCN(CCC(=O)c4csc5ccc(F)cc45)CC3)c2n1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one?
The InChIKey is GJYXHSYIEGYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3OS/c1-17-5-6-18-3-2-4-22(25(18)27-17)29-13-11-28(12-14-29)10-9-23(30)21-16-31-24-8-7-19(26)15-20(21)24/h2-8,15-16H,9-14H2,1H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one?
1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one has a molecular weight of 433.55 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-3-yl)-3-[4-(2-methylquinolin-8-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10972107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).