[(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate

C16H16BrNO4S — CID 67758809

IUPAC[(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CN(c2cc3c(Br)cccc3s2)C(=O)O1
InChIInChI=1S/C16H16BrNO4S/c1-2-4-15(19)21-9-10-8-18(16(20)22-10)14-7-11-12(17)5-3-6-13(11)23-14/h3,5-7,10H,2,4,8-9H2,1H3/t10-/m1/s1
InChIKeyJIOUKPQRWPHFAC-SNVBAGLBSA-N
MW398.28 g/mol
LogP4.33
Rot. Bonds5

About [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate

[(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate (PubChem CID 67758809) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate.

Molecular Properties

Compound Name[(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate
PubChem CID67758809
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name[(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1CN(c2cc3c(Br)cccc3s2)C(=O)O1
InChIInChI=1S/C16H16BrNO4S/c1-2-4-15(19)21-9-10-8-18(16(20)22-10)14-7-11-12(17)5-3-6-13(11)23-14/h3,5-7,10H,2,4,8-9H2,1H3/t10-/m1/s1
InChIKeyJIOUKPQRWPHFAC-SNVBAGLBSA-N
XLogP4.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate?
The IUPAC name of [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate (CID 67758809) is [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate.
What is the SMILES notation for [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate?
The canonical SMILES for [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate is CCCC(=O)OC[C@H]1CN(c2cc3c(Br)cccc3s2)C(=O)O1.
What is the InChIKey of [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate?
The InChIKey is JIOUKPQRWPHFAC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-2-4-15(19)21-9-10-8-18(16(20)22-10)14-7-11-12(17)5-3-6-13(11)23-14/h3,5-7,10H,2,4,8-9H2,1H3/t10-/m1/s1.
What are the key properties of [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate?
[(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate has a molecular weight of 398.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(4-bromo-1-benzothiophen-2-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl butanoate is sourced from PubChem (CID 67758809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).