benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate

C16H13NO4S — CID 71154246

IUPACbenzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1
InChIInChI=1S/C16H13NO4S/c1-10(15(18)20-9-11-5-3-2-4-6-11)14-17-12-7-8-22-13(12)16(19)21-14/h2-8,10H,9H2,1H3
InChIKeyHTWJGMVTLLWRNB-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.10
Rot. Bonds4

About benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate

benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate (PubChem CID 71154246) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate
PubChem CID71154246
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Namebenzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate
SMILESCC(C(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1
InChIInChI=1S/C16H13NO4S/c1-10(15(18)20-9-11-5-3-2-4-6-11)14-17-12-7-8-22-13(12)16(19)21-14/h2-8,10H,9H2,1H3
InChIKeyHTWJGMVTLLWRNB-UHFFFAOYSA-N
XLogP3.10
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate?
The IUPAC name of benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate (CID 71154246) is benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate.
What is the SMILES notation for benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate?
The canonical SMILES for benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate is CC(C(=O)OCc1ccccc1)c1nc2ccsc2c(=O)o1.
What is the InChIKey of benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate?
The InChIKey is HTWJGMVTLLWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10(15(18)20-9-11-5-3-2-4-6-11)14-17-12-7-8-22-13(12)16(19)21-14/h2-8,10H,9H2,1H3.
What are the key properties of benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate?
benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate has a molecular weight of 315.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propanoate is sourced from PubChem (CID 71154246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).