1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone

C24H29NO6S — CID 3854939

IUPAC1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCOC(COc3ccc(C(C)=O)c(C)c3)C2)cc1OC
InChIInChI=1S/C24H29NO6S/c1-16-11-18(5-7-21(16)17(2)26)31-14-19-13-25(9-10-30-19)24(27)15-32-20-6-8-22(28-3)23(12-20)29-4/h5-8,11-12,19H,9-10,13-15H2,1-4H3
InChIKeyZSTZUQYZZNOTGF-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.61
Rot. Bonds9

About 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone

1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone (PubChem CID 3854939) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
PubChem CID3854939
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCOC(COc3ccc(C(C)=O)c(C)c3)C2)cc1OC
InChIInChI=1S/C24H29NO6S/c1-16-11-18(5-7-21(16)17(2)26)31-14-19-13-25(9-10-30-19)24(27)15-32-20-6-8-22(28-3)23(12-20)29-4/h5-8,11-12,19H,9-10,13-15H2,1-4H3
InChIKeyZSTZUQYZZNOTGF-UHFFFAOYSA-N
XLogP3.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone with MolForge

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Related Compounds

1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 3690681
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(2-phenoxyethylsulfanyl)ethanone
CID 3740231
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3694705
methyl (2S)-2-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 74225686
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
CID 3790394
1-[3,4-dimethoxy-2-[[4-(5-methoxy-1-benzofuran-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3773726
1-[4-[[4-(3-ethoxythiophene-2-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3559114
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3807377
1-[4-[[4-(1H-indole-3-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3840261
1-[2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]propan-1-one
CID 46059317

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone (CID 3854939) is 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCOC(COc3ccc(C(C)=O)c(C)c3)C2)cc1OC.
What is the InChIKey of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The InChIKey is ZSTZUQYZZNOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-16-11-18(5-7-21(16)17(2)26)31-14-19-13-25(9-10-30-19)24(27)15-32-20-6-8-22(28-3)23(12-20)29-4/h5-8,11-12,19H,9-10,13-15H2,1-4H3.
What are the key properties of 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone has a molecular weight of 459.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone is sourced from PubChem (CID 3854939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).