4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one

C21H29N3O6S3 — CID 158996533

IUPAC4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)csc3N2)=C(O)C2CCCC21
InChIInChI=1S/C21H29N3O6S3/c1-12(2)7-9-24-15-6-4-5-14(15)17(25)16(21(24)26)19-22-20-18(33(29,30)23-19)13(11-31-20)8-10-32(3,27)28/h11-12,14-15,25H,4-10H2,1-3H3,(H,22,23)
InChIKeyJQUPKYFBWRSYBK-UHFFFAOYSA-N
MW515.68 g/mol
LogP2.72
Rot. Bonds7

About 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one

4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one (PubChem CID 158996533) has the molecular formula C21H29N3O6S3 and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
PubChem CID158996533
Molecular FormulaC21H29N3O6S3
Molecular Weight515.68 g/mol
Exact Mass515.12
IUPAC Name4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)csc3N2)=C(O)C2CCCC21
InChIInChI=1S/C21H29N3O6S3/c1-12(2)7-9-24-15-6-4-5-14(15)17(25)16(21(24)26)19-22-20-18(33(29,30)23-19)13(11-31-20)8-10-32(3,27)28/h11-12,14-15,25H,4-10H2,1-3H3,(H,22,23)
InChIKeyJQUPKYFBWRSYBK-UHFFFAOYSA-N
XLogP2.72
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?
The IUPAC name of 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one (CID 158996533) is 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one.
What is the SMILES notation for 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?
The canonical SMILES for 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3c(CCS(C)(=O)=O)csc3N2)=C(O)C2CCCC21.
What is the InChIKey of 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?
The InChIKey is JQUPKYFBWRSYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S3/c1-12(2)7-9-24-15-6-4-5-14(15)17(25)16(21(24)26)19-22-20-18(33(29,30)23-19)13(11-31-20)8-10-32(3,27)28/h11-12,14-15,25H,4-10H2,1-3H3,(H,22,23).
What are the key properties of 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one?
4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one has a molecular weight of 515.68 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 158996533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).