1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one

C17H20N2O5S — CID 110308303

IUPAC1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(C(=O)N2CCOC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C17H20N2O5S/c20-16-2-1-7-18(16)13-5-3-12(4-6-13)17(21)19-8-9-24-15-11-25(22,23)10-14(15)19/h3-6,14-15H,1-2,7-11H2
InChIKeyMQXDYNGWILGKAJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP0.45
Rot. Bonds2

About 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one

1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one (PubChem CID 110308303) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one
PubChem CID110308303
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(C(=O)N2CCOC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C17H20N2O5S/c20-16-2-1-7-18(16)13-5-3-12(4-6-13)17(21)19-8-9-24-15-11-25(22,23)10-14(15)19/h3-6,14-15H,1-2,7-11H2
InChIKeyMQXDYNGWILGKAJ-UHFFFAOYSA-N
XLogP0.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 154567800
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 110312388
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187
1-[4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487253
1-[4-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 94487256
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
1-[4-(2-ethylpyrrolidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110619098
3-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110629008
1-[4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119649565
1-[4-[(2R)-2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 38372185
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one (CID 110308303) is 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(C(=O)N2CCOC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one?
The InChIKey is MQXDYNGWILGKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-16-2-1-7-18(16)13-5-3-12(4-6-13)17(21)19-8-9-24-15-11-25(22,23)10-14(15)19/h3-6,14-15H,1-2,7-11H2.
What are the key properties of 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one?
1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one has a molecular weight of 364.42 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 110308303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).