benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate

C17H15BrN2O4S — CID 67724107

IUPACbenzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate
SMILESCc1c(Br)sc2nc(C(N)CC(=O)OCc3ccccc3)oc(=O)c12
InChIInChI=1S/C17H15BrN2O4S/c1-9-13-16(25-14(9)18)20-15(24-17(13)22)11(19)7-12(21)23-8-10-5-3-2-4-6-10/h2-6,11H,7-8,19H2,1H3
InChIKeyXZXRHPDWPMBQIJ-UHFFFAOYSA-N
MW423.29 g/mol
LogP3.45
Rot. Bonds5

About benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate

benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate (PubChem CID 67724107) has the molecular formula C17H15BrN2O4S and a molecular weight of 423.29 g/mol. Its IUPAC name is benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate
PubChem CID67724107
Molecular FormulaC17H15BrN2O4S
Molecular Weight423.29 g/mol
Exact Mass421.99
IUPAC Namebenzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate
SMILESCc1c(Br)sc2nc(C(N)CC(=O)OCc3ccccc3)oc(=O)c12
InChIInChI=1S/C17H15BrN2O4S/c1-9-13-16(25-14(9)18)20-15(24-17(13)22)11(19)7-12(21)23-8-10-5-3-2-4-6-10/h2-6,11H,7-8,19H2,1H3
InChIKeyXZXRHPDWPMBQIJ-UHFFFAOYSA-N
XLogP3.45
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate
CID 67724155
benzyl N-[(1S)-1-(5,6-dimethyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 139788293
benzyl N-[(1S)-1-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)ethyl]carbamate
CID 67724152
benzyl 5-methyl-4-oxo-2-pentadecylthieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030742
benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane
CID 153352746
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-amino-3-cyanopropanoate
CID 77260012
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate?
The IUPAC name of benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate (CID 67724107) is benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate.
What is the SMILES notation for benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate?
The canonical SMILES for benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate is Cc1c(Br)sc2nc(C(N)CC(=O)OCc3ccccc3)oc(=O)c12.
What is the InChIKey of benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate?
The InChIKey is XZXRHPDWPMBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4S/c1-9-13-16(25-14(9)18)20-15(24-17(13)22)11(19)7-12(21)23-8-10-5-3-2-4-6-10/h2-6,11H,7-8,19H2,1H3.
What are the key properties of benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate?
benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate has a molecular weight of 423.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-(6-bromo-5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)propanoate is sourced from PubChem (CID 67724107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).