N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide

C20H17N3O4S2 — CID 20917719

IUPACN-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c1
InChIInChI=1S/C20H17N3O4S2/c1-12-8-13(2)10-14(9-12)22-29(26,27)17-6-5-15(28-17)11-23-19(24)16-4-3-7-21-18(16)20(23)25/h3-10,22H,11H2,1-2H3
InChIKeyBEWZCFPFUQICKJ-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.36
Rot. Bonds5

About N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide

N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide (PubChem CID 20917719) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
PubChem CID20917719
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC NameN-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c1
InChIInChI=1S/C20H17N3O4S2/c1-12-8-13(2)10-14(9-12)22-29(26,27)17-6-5-15(28-17)11-23-19(24)16-4-3-7-21-18(16)20(23)25/h3-10,22H,11H2,1-2H3
InChIKeyBEWZCFPFUQICKJ-UHFFFAOYSA-N
XLogP3.36
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 20917747
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
CID 20917677
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
6-[[5-(2-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917687
N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923111
6-[[5-(4-cyclohexylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20917695
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 113082197
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
N-[3-(dimethylamino)-4-methylphenyl]-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923195
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 20923163

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide (CID 20917719) is N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is BEWZCFPFUQICKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-12-8-13(2)10-14(9-12)22-29(26,27)17-6-5-15(28-17)11-23-19(24)16-4-3-7-21-18(16)20(23)25/h3-10,22H,11H2,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide?
N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 427.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 20917719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).