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

C17H28N2O6S3 — CID 134434228

IUPAC(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)O)cc21
InChIInChI=1S/C17H28N2O6S3/c1-6-17(5,15(21)11(4)20)19-28(24,25)14-9-12-13(18-7-2)8-10(3)27(22,23)16(12)26-14/h9-11,13,18-20H,6-8H2,1-5H3/t10-,11-,13-,17?/m0/s1
InChIKeyUQXRIIRZSSTPIR-MTRURXOWSA-N
MW452.62 g/mol
LogP1.36
Rot. Bonds8

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

(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134434228) has the molecular formula C17H28N2O6S3 and a molecular weight of 452.62 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134434228
Molecular FormulaC17H28N2O6S3
Molecular Weight452.62 g/mol
Exact Mass452.11
IUPAC Name(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)O)cc21
InChIInChI=1S/C17H28N2O6S3/c1-6-17(5,15(21)11(4)20)19-28(24,25)14-9-12-13(18-7-2)8-10(3)27(22,23)16(12)26-14/h9-11,13,18-20H,6-8H2,1-5H3/t10-,11-,13-,17?/m0/s1
InChIKeyUQXRIIRZSSTPIR-MTRURXOWSA-N
XLogP1.36
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134434228) is (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)O)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is UQXRIIRZSSTPIR-MTRURXOWSA-N. The full InChI is InChI=1S/C17H28N2O6S3/c1-6-17(5,15(21)11(4)20)19-28(24,25)14-9-12-13(18-7-2)8-10(3)27(22,23)16(12)26-14/h9-11,13,18-20H,6-8H2,1-5H3/t10-,11-,13-,17?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 452.62 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 134434228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).