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

C12H20N2O5S3 — CID 86747813

IUPAC(4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@@H](COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H20N2O5S3/c1-3-14-10-5-8(7-19-4-2)21(15,16)12-9(10)6-11(20-12)22(13,17)18/h6,8,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)/t8-,10-/m0/s1
InChIKeyYXJXNSZKHOABGE-WPRPVWTQSA-N
MW368.50 g/mol
LogP0.63
Rot. Bonds6

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

(4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 86747813) has the molecular formula C12H20N2O5S3 and a molecular weight of 368.50 g/mol. Its IUPAC name is (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID86747813
Molecular FormulaC12H20N2O5S3
Molecular Weight368.50 g/mol
Exact Mass368.05
IUPAC Name(4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCN[C@H]1C[C@@H](COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C12H20N2O5S3/c1-3-14-10-5-8(7-19-4-2)21(15,16)12-9(10)6-11(20-12)22(13,17)18/h6,8,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)/t8-,10-/m0/s1
InChIKeyYXJXNSZKHOABGE-WPRPVWTQSA-N
XLogP0.63
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 86747813) is (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1C[C@@H](COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is YXJXNSZKHOABGE-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H20N2O5S3/c1-3-14-10-5-8(7-19-4-2)21(15,16)12-9(10)6-11(20-12)22(13,17)18/h6,8,10,14H,3-5,7H2,1-2H3,(H2,13,17,18)/t8-,10-/m0/s1.
What are the key properties of (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 368.50 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(ethoxymethyl)-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 86747813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).