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

C17H28N2O6S3 — CID 134220106

IUPAC(4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-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)C(=O)C(C)OCC)cc21
InChIInChI=1S/C17H28N2O6S3/c1-6-18-14-8-10(3)27(21,22)17-13(14)9-15(26-17)28(23,24)19-11(4)16(20)12(5)25-7-2/h9-12,14,18-19H,6-8H2,1-5H3/t10-,11?,12?,14-/m0/s1
InChIKeyWDVFGOHQGUXSHU-BBCYWQGDSA-N
MW452.62 g/mol
LogP1.63
Rot. Bonds9

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

(4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134220106) has the molecular formula C17H28N2O6S3 and a molecular weight of 452.62 g/mol. Its IUPAC name is (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134220106
Molecular FormulaC17H28N2O6S3
Molecular Weight452.62 g/mol
Exact Mass452.11
IUPAC Name(4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-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)C(=O)C(C)OCC)cc21
InChIInChI=1S/C17H28N2O6S3/c1-6-18-14-8-10(3)27(21,22)17-13(14)9-15(26-17)28(23,24)19-11(4)16(20)12(5)25-7-2/h9-12,14,18-19H,6-8H2,1-5H3/t10-,11?,12?,14-/m0/s1
InChIKeyWDVFGOHQGUXSHU-BBCYWQGDSA-N
XLogP1.63
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-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)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134220106) is (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-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)C(=O)C(C)OCC)cc21.
What is the InChIKey of (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is WDVFGOHQGUXSHU-BBCYWQGDSA-N. The full InChI is InChI=1S/C17H28N2O6S3/c1-6-18-14-8-10(3)27(21,22)17-13(14)9-15(26-17)28(23,24)19-11(4)16(20)12(5)25-7-2/h9-12,14,18-19H,6-8H2,1-5H3/t10-,11?,12?,14-/m0/s1.
What are the key properties of (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-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 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-N-(4-ethoxy-3-oxopentan-2-yl)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 134220106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).