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

C17H13N3O5S2 — CID 20917681

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)s1
InChIInChI=1S/C17H13N3O5S2/c21-16-13-4-1-7-18-15(13)17(22)20(16)10-12-5-6-14(26-12)27(23,24)19-9-11-3-2-8-25-11/h1-8,19H,9-10H2
InChIKeyUIOPYIOWKZSCRW-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.01
Rot. Bonds6

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide (PubChem CID 20917681) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide
PubChem CID20917681
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)s1
InChIInChI=1S/C17H13N3O5S2/c21-16-13-4-1-7-18-15(13)17(22)20(16)10-12-5-6-14(26-12)27(23,24)19-9-11-3-2-8-25-11/h1-8,19H,9-10H2
InChIKeyUIOPYIOWKZSCRW-UHFFFAOYSA-N
XLogP2.01
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(furan-2-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide (CID 20917681) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)s1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is UIOPYIOWKZSCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c21-16-13-4-1-7-18-15(13)17(22)20(16)10-12-5-6-14(26-12)27(23,24)19-9-11-3-2-8-25-11/h1-8,19H,9-10H2.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 403.44 g/mol, XLogP of 2.01, 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-(furan-2-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 20917681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).