About ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 71515674) has the molecular formula C22H21F3N4O4S
and a molecular weight of 494.50 g/mol. Its IUPAC name is ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
Molecular Properties
| Compound Name | ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate |
|---|
| PubChem CID | 71515674 |
|---|
| Molecular Formula | C22H21F3N4O4S |
|---|
| Molecular Weight | 494.50 g/mol |
|---|
| Exact Mass | 494.12 |
|---|
| IUPAC Name | ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate |
|---|
| SMILES | CCOC(=O)N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 |
|---|
| InChI | InChI=1S/C22H21F3N4O4S/c1-4-33-22(30)29-34(3,31)12-13-7-15(24)9-16(8-13)27-21-26-11-18(25)20(28-21)17-6-5-14(23)10-19(17)32-2/h5-11H,4,12H2,1-3H3,(H,26,27,28) |
|---|
| InChIKey | AZVXQMYRGLZWMS-UHFFFAOYSA-N |
|---|
| XLogP | 5.07 |
|---|
| TPSA | 102.77 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 494.50 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate 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 ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 71515674) is ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1.
What is the InChIKey of ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is AZVXQMYRGLZWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-4-33-22(30)29-34(3,31)12-13-7-15(24)9-16(8-13)27-21-26-11-18(25)20(28-21)17-6-5-14(23)10-19(17)32-2/h5-11H,4,12H2,1-3H3,(H,26,27,28).
What are the key properties of ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 494.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 71515674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).