ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate

C13H16O5S2 — CID 19086339

IUPACethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate
SMILESCCCC1(C(=O)OCC)CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C13H16O5S2/c1-3-6-13(12(15)18-4-2)8-10(14)9-5-7-19-11(9)20(13,16)17/h5,7H,3-4,6,8H2,1-2H3
InChIKeySYUXZQICWPMUAP-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.21
Rot. Bonds4

About ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate

ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate (PubChem CID 19086339) has the molecular formula C13H16O5S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate
PubChem CID19086339
Molecular FormulaC13H16O5S2
Molecular Weight316.40 g/mol
Exact Mass316.04
IUPAC Nameethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate
SMILESCCCC1(C(=O)OCC)CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C13H16O5S2/c1-3-6-13(12(15)18-4-2)8-10(14)9-5-7-19-11(9)20(13,16)17/h5,7H,3-4,6,8H2,1-2H3
InChIKeySYUXZQICWPMUAP-UHFFFAOYSA-N
XLogP2.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate with MolForge

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Related Compounds

Ethyl 4-oxo-4-(3-thienyl)butyrate
CID 24723426
Ethyl 7-oxo-7-(3-thienyl)heptanoate
CID 24723428
Ethyl 8-oxo-8-(3-thienyl)octanoate
CID 24723429
Ethyl (4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)acetate
CID 19010419
6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
CID 19086327
6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
CID 19086330
Ethyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-6-carboxylate
CID 19086336
Methyl 4,7,7-trioxo-5,6-dihydrothieno[2,3-b]thiopyran-5-carboxylate
CID 20360383
Ethyl 2-acetyl-3-methyl-4-oxo-4-(3-thienyl)butanoate
CID 66924672
6-(methoxymethyl)-4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 67692604
Methyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-6-yl)propanoate
CID 67692928
5,6-Dihydro-4-oxo-5-(2-ethoxycarbonylethyl)thieno[2,3-b]thiopyran
CID 67883166

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate?
The IUPAC name of ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate (CID 19086339) is ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate.
What is the SMILES notation for ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate?
The canonical SMILES for ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate is CCCC1(C(=O)OCC)CC(=O)c2ccsc2S1(=O)=O.
What is the InChIKey of ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate?
The InChIKey is SYUXZQICWPMUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S2/c1-3-6-13(12(15)18-4-2)8-10(14)9-5-7-19-11(9)20(13,16)17/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate?
ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7,7-trioxo-6-propyl-5H-thieno[2,3-b]thiopyran-6-carboxylate is sourced from PubChem (CID 19086339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).