[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C14H14N2O4S — CID 124982524

IUPAC[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILES[H]/N=C1\O[C@@H]2CSC[C@H]2N1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4S/c15-14-16(9-6-21-7-12(9)20-14)13(17)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5,9,12,15H,3-4,6-7H2/b15-14-/t9-,12-/m1/s1
InChIKeyMXSSRIDNJJNADD-MEQSVHKESA-N
MW306.34 g/mol
LogP1.35
Rot. Bonds1

About [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 124982524) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID124982524
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILES[H]/N=C1\O[C@@H]2CSC[C@H]2N1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14N2O4S/c15-14-16(9-6-21-7-12(9)20-14)13(17)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5,9,12,15H,3-4,6-7H2/b15-14-/t9-,12-/m1/s1
InChIKeyMXSSRIDNJJNADD-MEQSVHKESA-N
XLogP1.35
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
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2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylthiomorpholin-3-yl)methanone
CID 103595473
2,3-dihydro-1,4-benzodioxin-6-yl-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909018
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 102937454
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
1,3-benzodioxol-5-yl-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]methanone
CID 1024177

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 124982524) is [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is [H]/N=C1\O[C@@H]2CSC[C@H]2N1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is MXSSRIDNJJNADD-MEQSVHKESA-N. The full InChI is InChI=1S/C14H14N2O4S/c15-14-16(9-6-21-7-12(9)20-14)13(17)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5,9,12,15H,3-4,6-7H2/b15-14-/t9-,12-/m1/s1.
What are the key properties of [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 306.34 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-imino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 124982524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).