(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one

C14H17NO4S2 — CID 110308338

IUPAC(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C14H17NO4S2/c1-10(7-11-3-2-6-20-11)14(16)15-4-5-19-13-9-21(17,18)8-12(13)15/h2-3,6-7,12-13H,4-5,8-9H2,1H3/b10-7+
InChIKeyKVPVUXOIDKLDQC-JXMROGBWSA-N
MW327.43 g/mol
LogP1.18
Rot. Bonds2

About (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 110308338) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID110308338
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCOC2CS(=O)(=O)CC21
InChIInChI=1S/C14H17NO4S2/c1-10(7-11-3-2-6-20-11)14(16)15-4-5-19-13-9-21(17,18)8-12(13)15/h2-3,6-7,12-13H,4-5,8-9H2,1H3/b10-7+
InChIKeyKVPVUXOIDKLDQC-JXMROGBWSA-N
XLogP1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
N,N-diethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carboxamide
CID 110290084
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-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-3-phenoxypropan-1-one
CID 110290051
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-4-(2-methylphenyl)butan-1-one
CID 110629065
(5-bromo-2-methoxyphenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110629009
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110298524
1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-5-phenylpentan-1-one
CID 110308330
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110617380
(E)-1-[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 98811704
(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110290081
(E)-N,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one (CID 110308338) is (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one is C/C(=C\c1cccs1)C(=O)N1CCOC2CS(=O)(=O)CC21.
What is the InChIKey of (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is KVPVUXOIDKLDQC-JXMROGBWSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-10(7-11-3-2-6-20-11)14(16)15-4-5-19-13-9-21(17,18)8-12(13)15/h2-3,6-7,12-13H,4-5,8-9H2,1H3/b10-7+.
What are the key properties of (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 110308338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).