3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C21H19FN2O6S2 — CID 146319911

IUPAC3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC=CS(=O)(=O)N1CCOc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c(F)c21
InChIInChI=1S/C21H19FN2O6S2/c1-2-32(26,27)24-7-10-29-16-4-3-13(18(22)19(16)24)14-12-31-21-15(25)11-17(30-20(14)21)23-5-8-28-9-6-23/h2-4,11-12H,1,5-10H2
InChIKeyIBEPHJMVCCHXGE-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.17
Rot. Bonds4

About 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 146319911) has the molecular formula C21H19FN2O6S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID146319911
Molecular FormulaC21H19FN2O6S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC=CS(=O)(=O)N1CCOc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c(F)c21
InChIInChI=1S/C21H19FN2O6S2/c1-2-32(26,27)24-7-10-29-16-4-3-13(18(22)19(16)24)14-12-31-21-15(25)11-17(30-20(14)21)23-5-8-28-9-6-23/h2-4,11-12H,1,5-10H2
InChIKeyIBEPHJMVCCHXGE-UHFFFAOYSA-N
XLogP3.17
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 146319911) is 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is C=CS(=O)(=O)N1CCOc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c(F)c21.
What is the InChIKey of 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is IBEPHJMVCCHXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S2/c1-2-32(26,27)24-7-10-29-16-4-3-13(18(22)19(16)24)14-12-31-21-15(25)11-17(30-20(14)21)23-5-8-28-9-6-23/h2-4,11-12H,1,5-10H2.
What are the key properties of 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 478.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylsulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 146319911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).