2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C26H25N5O2S — CID 17402158

IUPAC2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)N3CCN(c4ncccn4)CC3)nc2c1
InChIInChI=1S/C26H25N5O2S/c1-33-20-8-9-21-22(19-6-3-2-4-7-19)17-24(29-23(21)16-20)34-18-25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h2-11,16-17H,12-15,18H2,1H3
InChIKeyJMTLYTOWNVVLFL-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.14
Rot. Bonds6

About 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 17402158) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID17402158
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc2c(-c3ccccc3)cc(SCC(=O)N3CCN(c4ncccn4)CC3)nc2c1
InChIInChI=1S/C26H25N5O2S/c1-33-20-8-9-21-22(19-6-3-2-4-7-19)17-24(29-23(21)16-20)34-18-25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h2-11,16-17H,12-15,18H2,1H3
InChIKeyJMTLYTOWNVVLFL-UHFFFAOYSA-N
XLogP4.14
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24677995
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7175103
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7175108
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
1-[(2S)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 40679039
2-ethanimidoyl-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-3-oxobutanenitrile
CID 7246005
N-(1,1-dioxothiolan-3-yl)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanylacetamide
CID 4876405
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 51216012
4-(7-methoxy-4-phenylquinolin-2-yl)morpholine;oxalic acid
CID 2998399
(2R)-2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 25349930

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 17402158) is 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc2c(-c3ccccc3)cc(SCC(=O)N3CCN(c4ncccn4)CC3)nc2c1.
What is the InChIKey of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JMTLYTOWNVVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-33-20-8-9-21-22(19-6-3-2-4-7-19)17-24(29-23(21)16-20)34-18-25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 471.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-phenylquinolin-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17402158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).