ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate

C13H13NO5S2 — CID 21039596

IUPACethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
SMILESCCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1cnoc1-2
InChIInChI=1S/C13H13NO5S2/c1-3-18-12(15)11-8-5-4-7-6-14-19-10(7)9(8)13(20-11)21(2,16)17/h6H,3-5H2,1-2H3
InChIKeyYUYPMPWUNJYZKR-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.08
Rot. Bonds3

About ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate

ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate (PubChem CID 21039596) has the molecular formula C13H13NO5S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
PubChem CID21039596
Molecular FormulaC13H13NO5S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Nameethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
SMILESCCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1cnoc1-2
InChIInChI=1S/C13H13NO5S2/c1-3-18-12(15)11-8-5-4-7-6-14-19-10(7)9(8)13(20-11)21(2,16)17/h6H,3-5H2,1-2H3
InChIKeyYUYPMPWUNJYZKR-UHFFFAOYSA-N
XLogP2.08
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
The IUPAC name of ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate (CID 21039596) is ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate.
What is the SMILES notation for ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
The canonical SMILES for ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate is CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1cnoc1-2.
What is the InChIKey of ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
The InChIKey is YUYPMPWUNJYZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S2/c1-3-18-12(15)11-8-5-4-7-6-14-19-10(7)9(8)13(20-11)21(2,16)17/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate?
ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate is sourced from PubChem (CID 21039596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).