2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone

C25H21NO3S — CID 1284759

IUPAC2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
SMILESCOc1ccc2c(C)cc(SCC(=O)c3ccc(Oc4ccccc4)cc3)nc2c1
InChIInChI=1S/C25H21NO3S/c1-17-14-25(26-23-15-21(28-2)12-13-22(17)23)30-16-24(27)18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3
InChIKeyKZXMFAPMVWEPDH-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.32
Rot. Bonds7

About 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone

2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone (PubChem CID 1284759) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
PubChem CID1284759
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
SMILESCOc1ccc2c(C)cc(SCC(=O)c3ccc(Oc4ccccc4)cc3)nc2c1
InChIInChI=1S/C25H21NO3S/c1-17-14-25(26-23-15-21(28-2)12-13-22(17)23)30-16-24(27)18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3
InChIKeyKZXMFAPMVWEPDH-UHFFFAOYSA-N
XLogP6.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
The IUPAC name of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone (CID 1284759) is 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone.
What is the SMILES notation for 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
The canonical SMILES for 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone is COc1ccc2c(C)cc(SCC(=O)c3ccc(Oc4ccccc4)cc3)nc2c1.
What is the InChIKey of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
The InChIKey is KZXMFAPMVWEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-17-14-25(26-23-15-21(28-2)12-13-22(17)23)30-16-24(27)18-8-10-20(11-9-18)29-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3.
What are the key properties of 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone?
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone has a molecular weight of 415.51 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone is sourced from PubChem (CID 1284759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).