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

C18H15N3O5S2 — CID 20917744

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1
InChIInChI=1S/C18H15N3O5S2/c1-11-4-5-12(26-11)9-20-28(24,25)15-7-6-13(27-15)10-21-17(22)14-3-2-8-19-16(14)18(21)23/h2-8,20H,9-10H2,1H3
InChIKeyGHQSBNBICULNOV-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.32
Rot. Bonds6

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide (PubChem CID 20917744) 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-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide
PubChem CID20917744
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1
InChIInChI=1S/C18H15N3O5S2/c1-11-4-5-12(26-11)9-20-28(24,25)15-7-6-13(27-15)10-21-17(22)14-3-2-8-19-16(14)18(21)23/h2-8,20H,9-10H2,1H3
InChIKeyGHQSBNBICULNOV-UHFFFAOYSA-N
XLogP2.32
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide (CID 20917744) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide?
The InChIKey is GHQSBNBICULNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-11-4-5-12(26-11)9-20-28(24,25)15-7-6-13(27-15)10-21-17(22)14-3-2-8-19-16(14)18(21)23/h2-8,20H,9-10H2,1H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide has a molecular weight of 417.47 g/mol, XLogP of 2.32, 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-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 20917744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).