[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate

C15H22N2O7S3 — CID 126705777

IUPAC[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(C)=O)cc21
InChIInChI=1S/C15H22N2O7S3/c1-5-16-12-6-8(2)26(20,21)15-11(12)7-13(25-15)27(22,23)17-14(19)9(3)24-10(4)18/h7-9,12,16H,5-6H2,1-4H3,(H,17,19)/t8-,9-,12-/m0/s1
InChIKeyNLKVVTOVCBALKX-AUTRQRHGSA-N
MW438.55 g/mol
LogP0.72
Rot. Bonds6

About [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate (PubChem CID 126705777) has the molecular formula C15H22N2O7S3 and a molecular weight of 438.55 g/mol. Its IUPAC name is [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate
PubChem CID126705777
Molecular FormulaC15H22N2O7S3
Molecular Weight438.55 g/mol
Exact Mass438.06
IUPAC Name[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(C)=O)cc21
InChIInChI=1S/C15H22N2O7S3/c1-5-16-12-6-8(2)26(20,21)15-11(12)7-13(25-15)27(22,23)17-14(19)9(3)24-10(4)18/h7-9,12,16H,5-6H2,1-4H3,(H,17,19)/t8-,9-,12-/m0/s1
InChIKeyNLKVVTOVCBALKX-AUTRQRHGSA-N
XLogP0.72
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate (CID 126705777) is [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)OC(C)=O)cc21.
What is the InChIKey of [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is NLKVVTOVCBALKX-AUTRQRHGSA-N. The full InChI is InChI=1S/C15H22N2O7S3/c1-5-16-12-6-8(2)26(20,21)15-11(12)7-13(25-15)27(22,23)17-14(19)9(3)24-10(4)18/h7-9,12,16H,5-6H2,1-4H3,(H,17,19)/t8-,9-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 438.55 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 126705777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).