1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one

C24H27ClN2O3S — CID 45173726

IUPAC1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one
SMILESCSc1ccc2cc(CN(C)CC3COCCO3)c(=O)n(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C24H27ClN2O3S/c1-26(15-20-16-29-9-10-30-20)13-19-11-17-7-8-21(31-2)12-23(17)27(24(19)28)14-18-5-3-4-6-22(18)25/h3-8,11-12,20H,9-10,13-16H2,1-2H3
InChIKeyRKAZHSYJZCMMFM-UHFFFAOYSA-N
MW459.01 g/mol
LogP4.27
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one

1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one (PubChem CID 45173726) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one
PubChem CID45173726
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one
SMILESCSc1ccc2cc(CN(C)CC3COCCO3)c(=O)n(Cc3ccccc3Cl)c2c1
InChIInChI=1S/C24H27ClN2O3S/c1-26(15-20-16-29-9-10-30-20)13-19-11-17-7-8-21(31-2)12-23(17)27(24(19)28)14-18-5-3-4-6-22(18)25/h3-8,11-12,20H,9-10,13-16H2,1-2H3
InChIKeyRKAZHSYJZCMMFM-UHFFFAOYSA-N
XLogP4.27
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one (CID 45173726) is 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one is CSc1ccc2cc(CN(C)CC3COCCO3)c(=O)n(Cc3ccccc3Cl)c2c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one?
The InChIKey is RKAZHSYJZCMMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-26(15-20-16-29-9-10-30-20)13-19-11-17-7-8-21(31-2)12-23(17)27(24(19)28)14-18-5-3-4-6-22(18)25/h3-8,11-12,20H,9-10,13-16H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one?
1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one has a molecular weight of 459.01 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[[1,4-dioxan-2-ylmethyl(methyl)amino]methyl]-7-methylsulfanylquinolin-2-one is sourced from PubChem (CID 45173726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).