ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate

C23H27FINO4S — CID 129195581

IUPACethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C)c(CC=O)c(CN(C)c2cccc(F)c2OC)c(C)c1SI
InChIInChI=1S/C23H27FINO4S/c1-6-30-21(28)12-17-14(2)16(10-11-27)18(15(3)23(17)31-25)13-26(4)20-9-7-8-19(24)22(20)29-5/h7-9,11H,6,10,12-13H2,1-5H3
InChIKeyXPEIKVMCCBDBCI-UHFFFAOYSA-N
MW559.44 g/mol
LogP5.38
Rot. Bonds10

About ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate

ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate (PubChem CID 129195581) has the molecular formula C23H27FINO4S and a molecular weight of 559.44 g/mol. Its IUPAC name is ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate
PubChem CID129195581
Molecular FormulaC23H27FINO4S
Molecular Weight559.44 g/mol
Exact Mass559.07
IUPAC Nameethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C)c(CC=O)c(CN(C)c2cccc(F)c2OC)c(C)c1SI
InChIInChI=1S/C23H27FINO4S/c1-6-30-21(28)12-17-14(2)16(10-11-27)18(15(3)23(17)31-25)13-26(4)20-9-7-8-19(24)22(20)29-5/h7-9,11H,6,10,12-13H2,1-5H3
InChIKeyXPEIKVMCCBDBCI-UHFFFAOYSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129195559
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 69108587
ethyl 3-[(5-fluoroquinolin-8-yl)methyl-methylamino]propanoate
CID 62013386
ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
CID 134632303
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
CID 133105547
ethyl 3-[(2-fluoro-6-hydroxybenzoyl)-methylamino]propanoate
CID 104917099
ethyl 3-[1,3-bis(2-ethoxy-2-oxoethyl)-7-fluoroindol-2-yl]propanoate
CID 145226825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate (CID 129195581) is ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate is CCOC(=O)Cc1c(C)c(CC=O)c(CN(C)c2cccc(F)c2OC)c(C)c1SI.
What is the InChIKey of ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate?
The InChIKey is XPEIKVMCCBDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FINO4S/c1-6-30-21(28)12-17-14(2)16(10-11-27)18(15(3)23(17)31-25)13-26(4)20-9-7-8-19(24)22(20)29-5/h7-9,11H,6,10,12-13H2,1-5H3.
What are the key properties of ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate?
ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate has a molecular weight of 559.44 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-fluoro-2-methoxy-N-methylanilino)methyl]-2-iodosulfanyl-3,6-dimethyl-5-(2-oxoethyl)phenyl]acetate is sourced from PubChem (CID 129195581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).