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

C16H26N2O6S3 — CID 134460837

IUPAC(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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(CC)C(=O)[C@H](C)O)cc21
InChIInChI=1S/C16H26N2O6S3/c1-5-12(15(20)10(4)19)18-27(23,24)14-8-11-13(17-6-2)7-9(3)26(21,22)16(11)25-14/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12?,13-/m0/s1
InChIKeyBWPIQEQVMKRZLW-ZQGKCEJWSA-N
MW438.59 g/mol
LogP0.97
Rot. Bonds8

About (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 134460837) has the molecular formula C16H26N2O6S3 and a molecular weight of 438.59 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID134460837
Molecular FormulaC16H26N2O6S3
Molecular Weight438.59 g/mol
Exact Mass438.10
IUPAC Name(4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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(CC)C(=O)[C@H](C)O)cc21
InChIInChI=1S/C16H26N2O6S3/c1-5-12(15(20)10(4)19)18-27(23,24)14-8-11-13(17-6-2)7-9(3)26(21,22)16(11)25-14/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12?,13-/m0/s1
InChIKeyBWPIQEQVMKRZLW-ZQGKCEJWSA-N
XLogP0.97
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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-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-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 134460837) is (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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-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-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(CC)C(=O)[C@H](C)O)cc21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-4-oxohexan-3-yl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is BWPIQEQVMKRZLW-ZQGKCEJWSA-N. The full InChI is InChI=1S/C16H26N2O6S3/c1-5-12(15(20)10(4)19)18-27(23,24)14-8-11-13(17-6-2)7-9(3)26(21,22)16(11)25-14/h8-10,12-13,17-19H,5-7H2,1-4H3/t9-,10-,12?,13-/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-N-[(5S)-5-hydroxy-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-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 438.59 g/mol, XLogP of 0.97, 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-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 134460837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).