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

C18H19N3O4S2 — CID 20917687

IUPAC6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C18H19N3O4S2/c1-12-5-2-3-10-21(12)27(24,25)15-8-7-13(26-15)11-20-17(22)14-6-4-9-19-16(14)18(20)23/h4,6-9,12H,2-3,5,10-11H2,1H3
InChIKeyYAGGSOCBVMVFOZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.50
Rot. Bonds4

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

6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 20917687) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID20917687
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C18H19N3O4S2/c1-12-5-2-3-10-21(12)27(24,25)15-8-7-13(26-15)11-20-17(22)14-6-4-9-19-16(14)18(20)23/h4,6-9,12H,2-3,5,10-11H2,1H3
InChIKeyYAGGSOCBVMVFOZ-UHFFFAOYSA-N
XLogP2.50
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 6626101
6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917695
N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 20917706
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
2-[5-(2-methylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 54882469
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 20917747
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidine
CID 110728237
(2S)-1-(5-ethylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)piperidine
CID 96539033
5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide
CID 106271290
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 20917687) is 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is CC1CCCCN1S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1.
What is the InChIKey of 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is YAGGSOCBVMVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-12-5-2-3-10-21(12)27(24,25)15-8-7-13(26-15)11-20-17(22)14-6-4-9-19-16(14)18(20)23/h4,6-9,12H,2-3,5,10-11H2,1H3.
What are the key properties of 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 405.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 20917687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).