3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

C29H26N4O5S — CID 90933945

About 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide

3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 90933945) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 90933945
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC(Cc2cccs2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccccn2)oc2ccccc12
• InChI: InChI=1S/C29H26N4O5S/c1-17-19-8-2-3-10-24(19)38-26(17)27(35)31-21(15-18-7-6-14-39-18)29(37)32-13-11-22-25(32)23(34)16-33(22)28(36)20-9-4-5-12-30-20/h2-10,12,14,21-22,25H,11,13,15-16H2,1H3,(H,31,35)
• InChIKey: VEGJLLNUXPAXHB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide (CID 90933945) is 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(Cc2cccs2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccccn2)oc2ccccc12.

What is the InChIKey of 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is VEGJLLNUXPAXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-17-19-8-2-3-10-24(19)38-26(17)27(35)31-21(15-18-7-6-14-39-18)29(37)32-13-11-22-25(32)23(34)16-33(22)28(36)20-9-4-5-12-30-20/h2-10,12,14,21-22,25H,11,13,15-16H2,1H3,(H,31,35).

What are the key properties of 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide?

3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[1-oxo-1-[6-oxo-4-(pyridine-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90933945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).