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

C23H26FNO6S — CID 3690681

IUPAC1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCOC(COc3ccc(C(C)=O)c(F)c3)C2)cc1OC
InChIInChI=1S/C23H26FNO6S/c1-15(26)19-6-4-16(10-20(19)24)31-13-17-12-25(8-9-30-17)23(27)14-32-18-5-7-21(28-2)22(11-18)29-3/h4-7,10-11,17H,8-9,12-14H2,1-3H3
InChIKeyZVAAJLBSVYZDKV-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.44
Rot. Bonds9

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

1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone (PubChem CID 3690681) has the molecular formula C23H26FNO6S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
PubChem CID3690681
Molecular FormulaC23H26FNO6S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
SMILESCOc1ccc(SCC(=O)N2CCOC(COc3ccc(C(C)=O)c(F)c3)C2)cc1OC
InChIInChI=1S/C23H26FNO6S/c1-15(26)19-6-4-16(10-20(19)24)31-13-17-12-25(8-9-30-17)23(27)14-32-18-5-7-21(28-2)22(11-18)29-3/h4-7,10-11,17H,8-9,12-14H2,1-3H3
InChIKeyZVAAJLBSVYZDKV-UHFFFAOYSA-N
XLogP3.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone (CID 3690681) is 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone is COc1ccc(SCC(=O)N2CCOC(COc3ccc(C(C)=O)c(F)c3)C2)cc1OC.
What is the InChIKey of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
The InChIKey is ZVAAJLBSVYZDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6S/c1-15(26)19-6-4-16(10-20(19)24)31-13-17-12-25(8-9-30-17)23(27)14-32-18-5-7-21(28-2)22(11-18)29-3/h4-7,10-11,17H,8-9,12-14H2,1-3H3.
What are the key properties of 1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone?
1-[2-[(4-acetyl-3-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone has a molecular weight of 463.53 g/mol, XLogP of 3.44, 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-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone is sourced from PubChem (CID 3690681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).