1-(cyclohexylmethyl)-4-hydroxy-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

C23H31N3O6S3 — CID 152983340

IUPAC1-(cyclohexylmethyl)-4-hydroxy-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
SMILESCS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCC3N(CC3CCCCC3)C1=O)N2
InChIInChI=1S/C23H31N3O6S3/c1-34(29,30)11-10-15-13-33-22-20(15)35(31,32)25-21(24-22)18-19(27)16-8-5-9-17(16)26(23(18)28)12-14-6-3-2-4-7-14/h13-14,16-17,27H,2-12H2,1H3,(H,24,25)
InChIKeyUUUYYVBYQCQJRR-UHFFFAOYSA-N
MW541.72 g/mol
LogP3.25
Rot. Bonds6

About 1-(cyclohexylmethyl)-4-hydroxy-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

1-(cyclohexylmethyl)-4-hydroxy-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 152983340) has the molecular formula C23H31N3O6S3 and a molecular weight of 541.72 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-hydroxy-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 Name1-(cyclohexylmethyl)-4-hydroxy-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 CID152983340
Molecular FormulaC23H31N3O6S3
Molecular Weight541.72 g/mol
Exact Mass541.14
IUPAC Name1-(cyclohexylmethyl)-4-hydroxy-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
SMILESCS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCC3N(CC3CCCCC3)C1=O)N2
InChIInChI=1S/C23H31N3O6S3/c1-34(29,30)11-10-15-13-33-22-20(15)35(31,32)25-21(24-22)18-19(27)16-8-5-9-17(16)26(23(18)28)12-14-6-3-2-4-7-14/h13-14,16-17,27H,2-12H2,1H3,(H,24,25)
InChIKeyUUUYYVBYQCQJRR-UHFFFAOYSA-N
XLogP3.25
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(cyclohexylmethyl)-4-hydroxy-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

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Related Compounds

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
1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-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 157218125
N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936772
3-benzyl-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 161414563
6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 160985493
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936742
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936745
N-[[3-[(2S,7R)-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 146964982
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955970
N-[[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936702
N-[[3-[(2S,3R)-3-[1-(6-bicyclo[3.1.0]hex-2-enyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 136612650
N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91281775

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-hydroxy-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 1-(cyclohexylmethyl)-4-hydroxy-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 152983340) is 1-(cyclohexylmethyl)-4-hydroxy-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 1-(cyclohexylmethyl)-4-hydroxy-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 1-(cyclohexylmethyl)-4-hydroxy-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 CS(=O)(=O)CCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCC3N(CC3CCCCC3)C1=O)N2.
What is the InChIKey of 1-(cyclohexylmethyl)-4-hydroxy-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 UUUYYVBYQCQJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S3/c1-34(29,30)11-10-15-13-33-22-20(15)35(31,32)25-21(24-22)18-19(27)16-8-5-9-17(16)26(23(18)28)12-14-6-3-2-4-7-14/h13-14,16-17,27H,2-12H2,1H3,(H,24,25).
What are the key properties of 1-(cyclohexylmethyl)-4-hydroxy-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?
1-(cyclohexylmethyl)-4-hydroxy-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 541.72 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-hydroxy-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 152983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).