ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate

C22H18FNO6S — CID 39967470

IUPACethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C22H18FNO6S/c1-2-28-22(27)20-12(19-13(23)6-5-9-17(19)31-20)11-29-18(25)10-16-21(26)24-14-7-3-4-8-15(14)30-16/h3-9,16H,2,10-11H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyAMWGFLXHALJOII-MRXNPFEDSA-N
MW443.45 g/mol
LogP4.05
Rot. Bonds6

About ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate (PubChem CID 39967470) has the molecular formula C22H18FNO6S and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
PubChem CID39967470
Molecular FormulaC22H18FNO6S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Nameethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C22H18FNO6S/c1-2-28-22(27)20-12(19-13(23)6-5-9-17(19)31-20)11-29-18(25)10-16-21(26)24-14-7-3-4-8-15(14)30-16/h3-9,16H,2,10-11H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyAMWGFLXHALJOII-MRXNPFEDSA-N
XLogP4.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate (CID 39967470) is ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C[C@H]1Oc2ccccc2NC1=O.
What is the InChIKey of ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is AMWGFLXHALJOII-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18FNO6S/c1-2-28-22(27)20-12(19-13(23)6-5-9-17(19)31-20)11-29-18(25)10-16-21(26)24-14-7-3-4-8-15(14)30-16/h3-9,16H,2,10-11H2,1H3,(H,24,26)/t16-/m1/s1.
What are the key properties of ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 39967470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).