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

C13H22N2O5S3 — CID 67692874

IUPAC(4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCN[C@H]1C[C@@H](COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-3-5-15-11-6-9(8-20-4-2)22(16,17)13-10(11)7-12(21-13)23(14,18)19/h7,9,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)/t9-,11-/m0/s1
InChIKeyMBUKXSBMFJXJQV-ONGXEEELSA-N
MW382.53 g/mol
LogP1.02
Rot. Bonds7

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

(4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 67692874) has the molecular formula C13H22N2O5S3 and a molecular weight of 382.53 g/mol. Its IUPAC name is (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name(4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID67692874
Molecular FormulaC13H22N2O5S3
Molecular Weight382.53 g/mol
Exact Mass382.07
IUPAC Name(4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCCN[C@H]1C[C@@H](COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C13H22N2O5S3/c1-3-5-15-11-6-9(8-20-4-2)22(16,17)13-10(11)7-12(21-13)23(14,18)19/h7,9,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)/t9-,11-/m0/s1
InChIKeyMBUKXSBMFJXJQV-ONGXEEELSA-N
XLogP1.02
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Brinzolamide
CID 68844
Dorzolamide
CID 5284549
Dorzolamide Hydrochloride
CID 6918132
Sezolamide Hydrochloride
CID 60692
Sezolamide
CID 60693
4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide
CID 3154
(4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 92087
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide
CID 5288859
(4R,6S)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 6604453
Brinzolamide, (S)-
CID 6604454
Trans-5,6-dihydro-4-ethylamino-6-(n-propyl)-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide
CID 9863339
(4S,6R)-6-ethyl-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 44266117

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 67692874) is (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCCN[C@H]1C[C@@H](COCC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is MBUKXSBMFJXJQV-ONGXEEELSA-N. The full InChI is InChI=1S/C13H22N2O5S3/c1-3-5-15-11-6-9(8-20-4-2)22(16,17)13-10(11)7-12(21-13)23(14,18)19/h7,9,11,15H,3-6,8H2,1-2H3,(H2,14,18,19)/t9-,11-/m0/s1.
What are the key properties of (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
(4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 382.53 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(ethoxymethyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 67692874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).