[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate

C16H23NO7S3 — CID 157125263

IUPAC[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(C)=O)cc21
InChIInChI=1S/C16H23NO7S3/c1-5-17-13-6-9(2)27(22,23)16-12(13)7-15(25-16)26(20,21)8-14(19)10(3)24-11(4)18/h7,9-10,13,17H,5-6,8H2,1-4H3/t9-,10-,13-/m0/s1
InChIKeyDGQJSBANILZIEG-KWBADKCTSA-N
MW437.56 g/mol
LogP1.26
Rot. Bonds7

About [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate

[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate (PubChem CID 157125263) has the molecular formula C16H23NO7S3 and a molecular weight of 437.56 g/mol. Its IUPAC name is [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate
PubChem CID157125263
Molecular FormulaC16H23NO7S3
Molecular Weight437.56 g/mol
Exact Mass437.06
IUPAC Name[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(C)=O)cc21
InChIInChI=1S/C16H23NO7S3/c1-5-17-13-6-9(2)27(22,23)16-12(13)7-15(25-16)26(20,21)8-14(19)10(3)24-11(4)18/h7,9-10,13,17H,5-6,8H2,1-4H3/t9-,10-,13-/m0/s1
InChIKeyDGQJSBANILZIEG-KWBADKCTSA-N
XLogP1.26
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate?
The IUPAC name of [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate (CID 157125263) is [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate?
The canonical SMILES for [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(C)=O)cc21.
What is the InChIKey of [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate?
The InChIKey is DGQJSBANILZIEG-KWBADKCTSA-N. The full InChI is InChI=1S/C16H23NO7S3/c1-5-17-13-6-9(2)27(22,23)16-12(13)7-15(25-16)26(20,21)8-14(19)10(3)24-11(4)18/h7,9-10,13,17H,5-6,8H2,1-4H3/t9-,10-,13-/m0/s1.
What are the key properties of [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate?
[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate has a molecular weight of 437.56 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate is sourced from PubChem (CID 157125263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).