(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one

C15H13NO4S — CID 40563029

IUPAC(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc2ccccc12
InChIInChI=1S/C15H13NO4S/c17-15-16(13-8-21(18,19)9-14(13)20-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14H,8-9H2/t13-,14+/m1/s1
InChIKeyDREQGDDAZIYSNB-KGLIPLIRSA-N
MW303.34 g/mol
LogP1.96
Rot. Bonds1

About (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one (PubChem CID 40563029) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
PubChem CID40563029
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc2ccccc12
InChIInChI=1S/C15H13NO4S/c17-15-16(13-8-21(18,19)9-14(13)20-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14H,8-9H2/t13-,14+/m1/s1
InChIKeyDREQGDDAZIYSNB-KGLIPLIRSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one (CID 40563029) is (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one is O=C1O[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc2ccccc12.
What is the InChIKey of (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The InChIKey is DREQGDDAZIYSNB-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15-16(13-8-21(18,19)9-14(13)20-15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14H,8-9H2/t13-,14+/m1/s1.
What are the key properties of (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one has a molecular weight of 303.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 40563029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).