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

C20H17N3O5S2 — CID 20917747

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C20H17N3O5S2/c1-12-5-7-16(28-2)15(10-12)22-30(26,27)17-8-6-13(29-17)11-23-19(24)14-4-3-9-21-18(14)20(23)25/h3-10,22H,11H2,1-2H3
InChIKeyNNUZCVZQSSBAPF-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.06
Rot. Bonds6

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide (PubChem CID 20917747) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
PubChem CID20917747
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C20H17N3O5S2/c1-12-5-7-16(28-2)15(10-12)22-30(26,27)17-8-6-13(29-17)11-23-19(24)14-4-3-9-21-18(14)20(23)25/h3-10,22H,11H2,1-2H3
InChIKeyNNUZCVZQSSBAPF-UHFFFAOYSA-N
XLogP3.06
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
CID 20917719
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
CID 20917677
5-(aminomethyl)-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 43155714
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(2-methoxy-5-methylphenyl)butanamide
CID 4604522
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226
N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923111
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
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
N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914323
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003
N-cyclohexyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 20917706

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide (CID 20917747) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide is COc1ccc(C)cc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide?
The InChIKey is NNUZCVZQSSBAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-12-5-7-16(28-2)15(10-12)22-30(26,27)17-8-6-13(29-17)11-23-19(24)14-4-3-9-21-18(14)20(23)25/h3-10,22H,11H2,1-2H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide has a molecular weight of 443.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 20917747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).