5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide

C18H15N3O5S2 — CID 20917770

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide
SMILESCN(Cc1ccco1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C18H15N3O5S2/c1-20(10-12-4-3-9-26-12)28(24,25)15-7-6-13(27-15)11-21-17(22)14-5-2-8-19-16(14)18(21)23/h2-9H,10-11H2,1H3
InChIKeyJXROKBYCHRHOTR-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.35
Rot. Bonds6

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide (PubChem CID 20917770) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide
PubChem CID20917770
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide
SMILESCN(Cc1ccco1)S(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)s1
InChIInChI=1S/C18H15N3O5S2/c1-20(10-12-4-3-9-26-12)28(24,25)15-7-6-13(27-15)11-21-17(22)14-5-2-8-19-16(14)18(21)23/h2-9H,10-11H2,1H3
InChIKeyJXROKBYCHRHOTR-UHFFFAOYSA-N
XLogP2.35
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.35
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

5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]thiophene-2-sulfonamide
CID 20917681
2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(furan-2-yl)methyl]benzene-1-sulfonamide
CID 20917809
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20917857
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(furan-2-YL)methyl]-N-methylbenzene-1-sulfonamide
CID 20917879
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20923178
6-({5-[(6-Methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)sulfonyl]thiophen-2-YL}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20970007
4-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20914328
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(5-methylfuran-2-YL)methyl]thiophene-2-sulfonamide
CID 20917744
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]-2-methoxybenzene-1-sulfonamide
CID 20923121
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]-2-methoxy-N-methylbenzene-1-sulfonamide
CID 20923199
6-((5-((2-Methyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)sulfonyl)thiophen-2-yl)methyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 20970008
6-(Furan-2-ylmethyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 867016

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide (CID 20917770) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide is CN(Cc1ccco1)S(=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-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide?
The InChIKey is JXROKBYCHRHOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-20(10-12-4-3-9-26-12)28(24,25)15-7-6-13(27-15)11-21-17(22)14-5-2-8-19-16(14)18(21)23/h2-9H,10-11H2,1H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide has a molecular weight of 417.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 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-(furan-2-ylmethyl)-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 20917770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).