(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H18N2O4S3 — CID 24870935

IUPAC(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)C=C21
InChIInChI=1S/C10H18N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-,9?,10?/m0/s1
InChIKeySGTTVZPWMKGBNU-FXQVNJNESA-N
MW326.47 g/mol
LogP-0.21
Rot. Bonds3

About (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 24870935) has the molecular formula C10H18N2O4S3 and a molecular weight of 326.47 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID24870935
Molecular FormulaC10H18N2O4S3
Molecular Weight326.47 g/mol
Exact Mass326.04
IUPAC Name(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)C=C21
InChIInChI=1S/C10H18N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-,9?,10?/m0/s1
InChIKeySGTTVZPWMKGBNU-FXQVNJNESA-N
XLogP-0.21
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 24870935) is (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)C=C21.
What is the InChIKey of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is SGTTVZPWMKGBNU-FXQVNJNESA-N. The full InChI is InChI=1S/C10H18N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8-10,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-,9?,10?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 326.47 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-4,5,6,7a-tetrahydro-2H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 24870935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).