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

C23H20N2O4S — CID 67724155

IUPACbenzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate
SMILESCc1c(-c2ccccc2)sc2nc(C(N)CC(=O)OCc3ccccc3)oc(=O)c12
InChIInChI=1S/C23H20N2O4S/c1-14-19-22(30-20(14)16-10-6-3-7-11-16)25-21(29-23(19)27)17(24)12-18(26)28-13-15-8-4-2-5-9-15/h2-11,17H,12-13,24H2,1H3
InChIKeyVSYXNIISMCOVJJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.36
Rot. Bonds6

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

benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate (PubChem CID 67724155) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate
PubChem CID67724155
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namebenzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate
SMILESCc1c(-c2ccccc2)sc2nc(C(N)CC(=O)OCc3ccccc3)oc(=O)c12
InChIInChI=1S/C23H20N2O4S/c1-14-19-22(30-20(14)16-10-6-3-7-11-16)25-21(29-23(19)27)17(24)12-18(26)28-13-15-8-4-2-5-9-15/h2-11,17H,12-13,24H2,1H3
InChIKeyVSYXNIISMCOVJJ-UHFFFAOYSA-N
XLogP4.36
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate?
The IUPAC name of benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate (CID 67724155) is benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate.
What is the SMILES notation for benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate?
The canonical SMILES for benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate is Cc1c(-c2ccccc2)sc2nc(C(N)CC(=O)OCc3ccccc3)oc(=O)c12.
What is the InChIKey of benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate?
The InChIKey is VSYXNIISMCOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-19-22(30-20(14)16-10-6-3-7-11-16)25-21(29-23(19)27)17(24)12-18(26)28-13-15-8-4-2-5-9-15/h2-11,17H,12-13,24H2,1H3.
What are the key properties of benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate?
benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate has a molecular weight of 420.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-(5-methyl-4-oxo-6-phenylthieno[2,3-d][1,3]oxazin-2-yl)propanoate is sourced from PubChem (CID 67724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).