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

C13H20N2O6S3 — CID 126705773

IUPAC(2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21
InChIInChI=1S/C13H20N2O6S3/c1-4-14-10-5-7(2)23(18,19)13-9(10)6-11(22-13)24(20,21)15-12(17)8(3)16/h6-8,10,14,16H,4-5H2,1-3H3,(H,15,17)/t7-,8-,10-/m0/s1
InChIKeyAQRUXQNIYIESSE-NRPADANISA-N
MW396.51 g/mol
LogP0.15
Rot. Bonds5

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

(2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide (PubChem CID 126705773) has the molecular formula C13H20N2O6S3 and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
PubChem CID126705773
Molecular FormulaC13H20N2O6S3
Molecular Weight396.51 g/mol
Exact Mass396.05
IUPAC Name(2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21
InChIInChI=1S/C13H20N2O6S3/c1-4-14-10-5-7(2)23(18,19)13-9(10)6-11(22-13)24(20,21)15-12(17)8(3)16/h6-8,10,14,16H,4-5H2,1-3H3,(H,15,17)/t7-,8-,10-/m0/s1
InChIKeyAQRUXQNIYIESSE-NRPADANISA-N
XLogP0.15
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide (CID 126705773) is (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)[C@H](C)O)cc21.
What is the InChIKey of (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
The InChIKey is AQRUXQNIYIESSE-NRPADANISA-N. The full InChI is InChI=1S/C13H20N2O6S3/c1-4-14-10-5-7(2)23(18,19)13-9(10)6-11(22-13)24(20,21)15-12(17)8(3)16/h6-8,10,14,16H,4-5H2,1-3H3,(H,15,17)/t7-,8-,10-/m0/s1.
What are the key properties of (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide?
(2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide has a molecular weight of 396.51 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide is sourced from PubChem (CID 126705773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).