4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C21H38N2O5S3 — CID 123190000

IUPAC4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NCCC(C)(C)OCCC(C)CC)cc21
InChIInChI=1S/C21H38N2O5S3/c1-7-15(3)9-12-28-21(5,6)10-11-23-31(26,27)19-14-17-18(22-8-2)13-16(4)30(24,25)20(17)29-19/h14-16,18,22-23H,7-13H2,1-6H3
InChIKeyMSJNSARFZVSDSM-UHFFFAOYSA-N
MW494.75 g/mol
LogP3.86
Rot. Bonds12

About 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 123190000) has the molecular formula C21H38N2O5S3 and a molecular weight of 494.75 g/mol. Its IUPAC name is 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
PubChem CID123190000
Molecular FormulaC21H38N2O5S3
Molecular Weight494.75 g/mol
Exact Mass494.19
IUPAC Name4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
SMILESCCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NCCC(C)(C)OCCC(C)CC)cc21
InChIInChI=1S/C21H38N2O5S3/c1-7-15(3)9-12-28-21(5,6)10-11-23-31(26,27)19-14-17-18(22-8-2)13-16(4)30(24,25)20(17)29-19/h14-16,18,22-23H,7-13H2,1-6H3
InChIKeyMSJNSARFZVSDSM-UHFFFAOYSA-N
XLogP3.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-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 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The IUPAC name of 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 123190000) is 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The canonical SMILES for 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NCCC(C)(C)OCCC(C)CC)cc21.
What is the InChIKey of 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
The InChIKey is MSJNSARFZVSDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5S3/c1-7-15(3)9-12-28-21(5,6)10-11-23-31(26,27)19-14-17-18(22-8-2)13-16(4)30(24,25)20(17)29-19/h14-16,18,22-23H,7-13H2,1-6H3.
What are the key properties of 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?
4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 494.75 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-methyl-N-[3-methyl-3-(3-methylpentoxy)butyl]-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 123190000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).