(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

C23H38N2O7S3 — CID 134220076

IUPAC(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
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)C(C)OC(C)(CC)C(C)=O)cc21
InChIInChI=1S/C23H38N2O7S3/c1-9-22(7,20(27)15(5)32-23(8,10-2)16(6)26)25-35(30,31)19-13-17-18(24-11-3)12-14(4)34(28,29)21(17)33-19/h13-15,18,24-25H,9-12H2,1-8H3/t14-,15?,18-,22?,23?/m0/s1
InChIKeyFWUVMTBCMSHDNV-KTXAHJMXSA-N
MW550.77 g/mol
LogP3.14
Rot. Bonds12

About (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

(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 (PubChem CID 134220076) has the molecular formula C23H38N2O7S3 and a molecular weight of 550.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134220076
Molecular FormulaC23H38N2O7S3
Molecular Weight550.77 g/mol
Exact Mass550.18
IUPAC Name(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
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)C(C)OC(C)(CC)C(C)=O)cc21
InChIInChI=1S/C23H38N2O7S3/c1-9-22(7,20(27)15(5)32-23(8,10-2)16(6)26)25-35(30,31)19-13-17-18(24-11-3)12-14(4)34(28,29)21(17)33-19/h13-15,18,24-25H,9-12H2,1-8H3/t14-,15?,18-,22?,23?/m0/s1
InChIKeyFWUVMTBCMSHDNV-KTXAHJMXSA-N
XLogP3.14
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.77
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)C(C)OC(C)(CC)C(C)=O)cc21.
What is the InChIKey of (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?
The InChIKey is FWUVMTBCMSHDNV-KTXAHJMXSA-N. The full InChI is InChI=1S/C23H38N2O7S3/c1-9-22(7,20(27)15(5)32-23(8,10-2)16(6)26)25-35(30,31)19-13-17-18(24-11-3)12-14(4)34(28,29)21(17)33-19/h13-15,18,24-25H,9-12H2,1-8H3/t14-,15?,18-,22?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.77 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134220076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).