About (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate
(5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 90991988) has the molecular formula C20H21BrFN3O6S
and a molecular weight of 530.37 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate.
Molecular Properties
| Compound Name | (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate |
|---|
| PubChem CID | 90991988 |
|---|
| Molecular Formula | C20H21BrFN3O6S |
|---|
| Molecular Weight | 530.37 g/mol |
|---|
| Exact Mass | 529.03 |
|---|
| IUPAC Name | (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate |
|---|
| SMILES | COC[C@@H](NC(=O)Oc1ccc(Br)s1)C(=O)Nc1cc(C)c(N2CCOCC2=O)cc1F |
|---|
| InChI | InChI=1S/C20H21BrFN3O6S/c1-11-7-13(12(22)8-15(11)25-5-6-30-10-17(25)26)23-19(27)14(9-29-2)24-20(28)31-18-4-3-16(21)32-18/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1 |
|---|
| InChIKey | GWTVBDOKLBZEPZ-CQSZACIVSA-N |
|---|
| XLogP | 3.06 |
|---|
| TPSA | 106.20 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 530.37 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]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 (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 90991988) is (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@@H](NC(=O)Oc1ccc(Br)s1)C(=O)Nc1cc(C)c(N2CCOCC2=O)cc1F.
What is the InChIKey of (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is GWTVBDOKLBZEPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21BrFN3O6S/c1-11-7-13(12(22)8-15(11)25-5-6-30-10-17(25)26)23-19(27)14(9-29-2)24-20(28)31-18-4-3-16(21)32-18/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1.
What are the key properties of (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate?
(5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 530.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90991988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).