6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

C22H26N4O4S2 — CID 20917695

IUPAC6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C22H26N4O4S2/c27-21-18-7-4-10-23-20(18)22(28)26(21)15-17-8-9-19(31-17)32(29,30)25-13-11-24(12-14-25)16-5-2-1-3-6-16/h4,7-10,16H,1-3,5-6,11-15H2
InChIKeyLMGIYTYQRAYDJJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.58
Rot. Bonds5

About 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20917695) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20917695
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C22H26N4O4S2/c27-21-18-7-4-10-23-20(18)22(28)26(21)15-17-8-9-19(31-17)32(29,30)25-13-11-24(12-14-25)16-5-2-1-3-6-16/h4,7-10,16H,1-3,5-6,11-15H2
InChIKeyLMGIYTYQRAYDJJ-UHFFFAOYSA-N
XLogP2.58
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917687
N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 20917706
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
6-[[5-[(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20970005
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
CID 20917677
1-cyclopentyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 110708935
6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082631
6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 6626101
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 20917747
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602
8-[(4-cyclobutyl-1,4-diazepan-1-yl)sulfonyl]quinoline
CID 131703897
N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917795

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20917695) is 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)s1.
What is the InChIKey of 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is LMGIYTYQRAYDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c27-21-18-7-4-10-23-20(18)22(28)26(21)15-17-8-9-19(31-17)32(29,30)25-13-11-24(12-14-25)16-5-2-1-3-6-16/h4,7-10,16H,1-3,5-6,11-15H2.
What are the key properties of 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 474.61 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20917695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).