(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C10H16N2O5S3 — CID 68990769

IUPAC(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2=O
InChIInChI=1S/C10H16N2O5S3/c1-3-12-8-4-6(2)19(14,15)10-7(8)5-9(18(10)13)20(11,16)17/h5-6,8,12H,3-4H2,1-2H3,(H2,11,16,17)/t6-,8-,18?/m0/s1
InChIKeyPBVMLKLAYNIKSO-IKPSDJLYSA-N
MW340.45 g/mol
LogP-0.72
Rot. Bonds3

About (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 68990769) has the molecular formula C10H16N2O5S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID68990769
Molecular FormulaC10H16N2O5S3
Molecular Weight340.45 g/mol
Exact Mass340.02
IUPAC Name(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2=O
InChIInChI=1S/C10H16N2O5S3/c1-3-12-8-4-6(2)19(14,15)10-7(8)5-9(18(10)13)20(11,16)17/h5-6,8,12H,3-4H2,1-2H3,(H2,11,16,17)/t6-,8-,18?/m0/s1
InChIKeyPBVMLKLAYNIKSO-IKPSDJLYSA-N
XLogP-0.72
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 68990769) is (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S(N)(=O)=O)S2=O.
What is the InChIKey of (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is PBVMLKLAYNIKSO-IKPSDJLYSA-N. The full InChI is InChI=1S/C10H16N2O5S3/c1-3-12-8-4-6(2)19(14,15)10-7(8)5-9(18(10)13)20(11,16)17/h5-6,8,12H,3-4H2,1-2H3,(H2,11,16,17)/t6-,8-,18?/m0/s1.
What are the key properties of (4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-4-(ethylamino)-6-methyl-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 340.45 g/mol, XLogP of -0.72, 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-1,7,7-trioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 68990769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).