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

C17H24N2O8S3 — CID 158809440

IUPAC[5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC(=O)COC(C)=O)cc21
InChIInChI=1S/C17H24N2O8S3/c1-4-18-14-7-10(2)29(23,24)17-13(14)8-16(28-17)30(25,26)19-15(22)6-5-12(21)9-27-11(3)20/h8,10,14,18H,4-7,9H2,1-3H3,(H,19,22)/t10-,14-/m0/s1
InChIKeyIUMKSHFKXGLSPF-HZMBPMFUSA-N
MW480.59 g/mol
LogP0.68
Rot. Bonds9

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

[5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate (PubChem CID 158809440) has the molecular formula C17H24N2O8S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate.

Molecular Properties

Compound Name[5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate
PubChem CID158809440
Molecular FormulaC17H24N2O8S3
Molecular Weight480.59 g/mol
Exact Mass480.07
IUPAC Name[5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC(=O)COC(C)=O)cc21
InChIInChI=1S/C17H24N2O8S3/c1-4-18-14-7-10(2)29(23,24)17-13(14)8-16(28-17)30(25,26)19-15(22)6-5-12(21)9-27-11(3)20/h8,10,14,18H,4-7,9H2,1-3H3,(H,19,22)/t10-,14-/m0/s1
InChIKeyIUMKSHFKXGLSPF-HZMBPMFUSA-N
XLogP0.68
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate?
The IUPAC name of [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate (CID 158809440) is [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate.
What is the SMILES notation for [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate?
The canonical SMILES for [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCC(=O)COC(C)=O)cc21.
What is the InChIKey of [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate?
The InChIKey is IUMKSHFKXGLSPF-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H24N2O8S3/c1-4-18-14-7-10(2)29(23,24)17-13(14)8-16(28-17)30(25,26)19-15(22)6-5-12(21)9-27-11(3)20/h8,10,14,18H,4-7,9H2,1-3H3,(H,19,22)/t10-,14-/m0/s1.
What are the key properties of [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate?
[5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate has a molecular weight of 480.59 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2,5-dioxopentyl] acetate is sourced from PubChem (CID 158809440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).