[1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate

C20H30N2O9S3 — CID 126705750

IUPAC[1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/C(C)OC(=O)C(C)OC(=O)C(C)OC)cc21
InChIInChI=1S/C20H30N2O9S3/c1-7-21-16-8-12(3)33(25,26)20-15(16)9-17(32-20)34(27,28)22-10-11(2)30-19(24)14(5)31-18(23)13(4)29-6/h9-14,16,21H,7-8H2,1-6H3/b22-10+/t11?,12-,13?,14?,16-/m0/s1
InChIKeySZCXGEITBKYIBB-JXKIYVLQSA-N
MW538.67 g/mol
LogP1.62
Rot. Bonds10

About [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate

[1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate (PubChem CID 126705750) has the molecular formula C20H30N2O9S3 and a molecular weight of 538.67 g/mol. Its IUPAC name is [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate.

Molecular Properties

Compound Name[1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
PubChem CID126705750
Molecular FormulaC20H30N2O9S3
Molecular Weight538.67 g/mol
Exact Mass538.11
IUPAC Name[1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/C(C)OC(=O)C(C)OC(=O)C(C)OC)cc21
InChIInChI=1S/C20H30N2O9S3/c1-7-21-16-8-12(3)33(25,26)20-15(16)9-17(32-20)34(27,28)22-10-11(2)30-19(24)14(5)31-18(23)13(4)29-6/h9-14,16,21H,7-8H2,1-6H3/b22-10+/t11?,12-,13?,14?,16-/m0/s1
InChIKeySZCXGEITBKYIBB-JXKIYVLQSA-N
XLogP1.62
TPSA154.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
The IUPAC name of [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate (CID 126705750) is [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate.
What is the SMILES notation for [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
The canonical SMILES for [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)/N=C/C(C)OC(=O)C(C)OC(=O)C(C)OC)cc21.
What is the InChIKey of [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
The InChIKey is SZCXGEITBKYIBB-JXKIYVLQSA-N. The full InChI is InChI=1S/C20H30N2O9S3/c1-7-21-16-8-12(3)33(25,26)20-15(16)9-17(32-20)34(27,28)22-10-11(2)30-19(24)14(5)31-18(23)13(4)29-6/h9-14,16,21H,7-8H2,1-6H3/b22-10+/t11?,12-,13?,14?,16-/m0/s1.
What are the key properties of [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate?
[1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate has a molecular weight of 538.67 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1E)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate is sourced from PubChem (CID 126705750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).