(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

C21H36N2O6S3 — CID 126710438

IUPAC(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
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)CC)cc21
InChIInChI=1S/C21H36N2O6S3/c1-8-13(4)29-15(6)19(24)21(7,9-2)23-32(27,28)18-12-16-17(22-10-3)11-14(5)31(25,26)20(16)30-18/h12-15,17,22-23H,8-11H2,1-7H3/t13?,14-,15-,17-,21?/m0/s1
InChIKeyKOVWLPMZCWSIND-FXWSFKTRSA-N
MW508.73 g/mol
LogP3.18
Rot. Bonds11

About (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

(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 (PubChem CID 126710438) has the molecular formula C21H36N2O6S3 and a molecular weight of 508.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126710438
Molecular FormulaC21H36N2O6S3
Molecular Weight508.73 g/mol
Exact Mass508.17
IUPAC Name(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
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)NC(C)(CC)C(=O)[C@H](C)OC(C)CC)cc21
InChIInChI=1S/C21H36N2O6S3/c1-8-13(4)29-15(6)19(24)21(7,9-2)23-32(27,28)18-12-16-17(22-10-3)11-14(5)31(25,26)20(16)30-18/h12-15,17,22-23H,8-11H2,1-7H3/t13?,14-,15-,17-,21?/m0/s1
InChIKeyKOVWLPMZCWSIND-FXWSFKTRSA-N
XLogP3.18
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CC)cc21.
What is the InChIKey of (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?
The InChIKey is KOVWLPMZCWSIND-FXWSFKTRSA-N. The full InChI is InChI=1S/C21H36N2O6S3/c1-8-13(4)29-15(6)19(24)21(7,9-2)23-32(27,28)18-12-16-17(22-10-3)11-14(5)31(25,26)20(16)30-18/h12-15,17,22-23H,8-11H2,1-7H3/t13?,14-,15-,17-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.73 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126710438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).