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

C20H17N3O4S2 — CID 20917677

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C20H17N3O4S2/c1-2-13-6-3-4-8-16(13)22-29(26,27)17-10-9-14(28-17)12-23-19(24)15-7-5-11-21-18(15)20(23)25/h3-11,22H,2,12H2,1H3
InChIKeyRTOJQMRZCZIEST-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.30
Rot. Bonds6

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide (PubChem CID 20917677) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
PubChem CID20917677
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C20H17N3O4S2/c1-2-13-6-3-4-8-16(13)22-29(26,27)17-10-9-14(28-17)12-23-19(24)15-7-5-11-21-18(15)20(23)25/h3-11,22H,2,12H2,1H3
InChIKeyRTOJQMRZCZIEST-UHFFFAOYSA-N
XLogP3.30
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide (CID 20917677) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide is CCc1ccccc1NS(=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-ethylphenyl)thiophene-2-sulfonamide?
The InChIKey is RTOJQMRZCZIEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-2-13-6-3-4-8-16(13)22-29(26,27)17-10-9-14(28-17)12-23-19(24)15-7-5-11-21-18(15)20(23)25/h3-11,22H,2,12H2,1H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide has a molecular weight of 427.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethylphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 20917677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).