1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one

C24H25ClFN3OS — CID 26354762

IUPAC1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CN2CCN(c3ccc(F)cc3)CC2)cc2ccc(SC)cc21
InChIInChI=1S/C24H25ClFN3OS/c1-17(25)15-29-23-14-22(31-2)8-3-18(23)13-19(24(29)30)16-27-9-11-28(12-10-27)21-6-4-20(26)5-7-21/h3-8,13-14H,1,9-12,15-16H2,2H3
InChIKeyGEKSSCYNJWYCOD-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.94
Rot. Bonds6

About 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one

1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one (PubChem CID 26354762) has the molecular formula C24H25ClFN3OS and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one
PubChem CID26354762
Molecular FormulaC24H25ClFN3OS
Molecular Weight458.00 g/mol
Exact Mass457.14
IUPAC Name1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CN2CCN(c3ccc(F)cc3)CC2)cc2ccc(SC)cc21
InChIInChI=1S/C24H25ClFN3OS/c1-17(25)15-29-23-14-22(31-2)8-3-18(23)13-19(24(29)30)16-27-9-11-28(12-10-27)21-6-4-20(26)5-7-21/h3-8,13-14H,1,9-12,15-16H2,2H3
InChIKeyGEKSSCYNJWYCOD-UHFFFAOYSA-N
XLogP4.94
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one (CID 26354762) is 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one is C=C(Cl)Cn1c(=O)c(CN2CCN(c3ccc(F)cc3)CC2)cc2ccc(SC)cc21.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one?
The InChIKey is GEKSSCYNJWYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3OS/c1-17(25)15-29-23-14-22(31-2)8-3-18(23)13-19(24(29)30)16-27-9-11-28(12-10-27)21-6-4-20(26)5-7-21/h3-8,13-14H,1,9-12,15-16H2,2H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one?
1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one has a molecular weight of 458.00 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methylsulfanylquinolin-2-one is sourced from PubChem (CID 26354762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).