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

C21H19FN2O4S2 — CID 153397315

IUPAC3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC=CSN1CCOc2cc(F)c(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc21
InChIInChI=1S/C21H19FN2O4S2/c1-2-30-24-5-8-27-18-10-15(22)13(9-16(18)24)14-12-29-21-17(25)11-19(28-20(14)21)23-3-6-26-7-4-23/h2,9-12H,1,3-8H2
InChIKeyKGKKBOJXKSZTBI-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.49
Rot. Bonds4

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

3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 153397315) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID153397315
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC Name3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESC=CSN1CCOc2cc(F)c(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc21
InChIInChI=1S/C21H19FN2O4S2/c1-2-30-24-5-8-27-18-10-15(22)13(9-16(18)24)14-12-29-21-17(25)11-19(28-20(14)21)23-3-6-26-7-4-23/h2,9-12H,1,3-8H2
InChIKeyKGKKBOJXKSZTBI-UHFFFAOYSA-N
XLogP4.49
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
5-morpholin-4-yl-3-(4-prop-2-enyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl)thieno[3,2-b]pyran-7-one
CID 153397302
3-[3-(ethenylsulfanylamino)phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 153397307
5-morpholin-4-yl-3-(5-prop-2-enoyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-yl)thieno[3,2-b]pyran-7-one
CID 146320012
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
N-[4-fluoro-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]but-2-ynamide
CID 146319971
5-morpholin-4-yl-3-(1H-pyrazol-5-yl)thieno[3,2-b]pyran-7-one
CID 118547303
N-hydroxy-N-[4-methoxy-3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)phenyl]prop-2-enamide
CID 146310484
5-morpholin-4-yl-3-(4-prop-2-enoyl-2,3-dihydro-1H-quinoxalin-6-yl)thieno[3,2-b]pyran-7-one
CID 146320011
5-morpholin-4-yl-3-[4-(5-oxohept-6-enyl)phenyl]thieno[3,2-b]pyran-7-one
CID 157029185
3-[4-(cyclopentene-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 146319979
ethane;5-morpholin-4-yl-3-propan-2-ylthieno[3,2-b]pyran-7-one
CID 142505811

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylsulfanyl-7-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-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 153397315) is 3-(4-ethenylsulfanyl-7-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-ethenylsulfanyl-7-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-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is C=CSN1CCOc2cc(F)c(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc21.
What is the InChIKey of 3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is KGKKBOJXKSZTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-2-30-24-5-8-27-18-10-15(22)13(9-16(18)24)14-12-29-21-17(25)11-19(28-20(14)21)23-3-6-26-7-4-23/h2,9-12H,1,3-8H2.
What are the key properties of 3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 446.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylsulfanyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 153397315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).