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

C29H52N2O7S3 — CID 155010850

IUPAC(4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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)OC(C)C(O)C(C)(C)CC(C)(C)CC)cc21
InChIInChI=1S/C29H52N2O7S3/c1-12-27(7,8)17-28(9,10)24(32)19(5)38-20(6)25(33)29(11,13-2)31-41(36,37)23-16-21-22(30-14-3)15-18(4)40(34,35)26(21)39-23/h16,18-20,22,24,30-32H,12-15,17H2,1-11H3/t18-,19?,20-,22-,24?,29?/m0/s1
InChIKeyCAZFRIYVMATDGQ-PBPPPZFESA-N
MW636.94 g/mol
LogP4.99
Rot. Bonds15

About (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 155010850) has the molecular formula C29H52N2O7S3 and a molecular weight of 636.94 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID155010850
Molecular FormulaC29H52N2O7S3
Molecular Weight636.94 g/mol
Exact Mass636.29
IUPAC Name(4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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)OC(C)C(O)C(C)(C)CC(C)(C)CC)cc21
InChIInChI=1S/C29H52N2O7S3/c1-12-27(7,8)17-28(9,10)24(32)19(5)38-20(6)25(33)29(11,13-2)31-41(36,37)23-16-21-22(30-14-3)15-18(4)40(34,35)26(21)39-23/h16,18-20,22,24,30-32H,12-15,17H2,1-11H3/t18-,19?,20-,22-,24?,29?/m0/s1
InChIKeyCAZFRIYVMATDGQ-PBPPPZFESA-N
XLogP4.99
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.94
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6S)-N-[(5S)-5-butan-2-yloxy-3-methyl-4-oxohexan-3-yl]-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 126710438
(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-propan-2-yloxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 126710538
(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-N-[(4S)-3-oxo-4-propan-2-yloxypentan-2-yl]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 126710553
(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-5-(3-methyl-2-oxopentan-3-yl)oxy-4-oxohexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 126710578
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 126710585
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-N-[(5S)-3-methyl-4-oxo-5-(2,2,3-trimethylpentan-3-yloxy)hexan-3-yl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
CID 126710592
(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-5-(3-methyl-2-oxopentan-3-yl)oxy-4-oxohexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 134220076
(4S,6S)-4-(ethylamino)-6-methyl-N-[(5S)-3-methyl-4-oxo-5-(3,5,5,7,7-pentamethyl-4-oxononan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 134220088
(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
(4S,6S)-4-(ethylamino)-6-methyl-N-[3-methyl-4-oxo-5-(3,5,5,6,6-pentamethyl-4-oxooctan-3-yl)oxyhexan-3-yl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 134220266
(2S)-N-[[(4S)-4-(ethylamino)-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-hydroxypropanamide
CID 134311358
(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

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-3-methyl-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 155010850) is (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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)OC(C)C(O)C(C)(C)CC(C)(C)CC)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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 CAZFRIYVMATDGQ-PBPPPZFESA-N. The full InChI is InChI=1S/C29H52N2O7S3/c1-12-27(7,8)17-28(9,10)24(32)19(5)38-20(6)25(33)29(11,13-2)31-41(36,37)23-16-21-22(30-14-3)15-18(4)40(34,35)26(21)39-23/h16,18-20,22,24,30-32H,12-15,17H2,1-11H3/t18-,19?,20-,22-,24?,29?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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 636.94 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-N-[(5S)-5-(3-hydroxy-4,4,6,6-tetramethyloctan-2-yl)oxy-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 155010850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).