(6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C27H22N2O4S — CID 25420220

About (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 25420220) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 25420220
• Molecular Formula: C27H22N2O4S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.13
• IUPAC Name: (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Cc1cccs1)c1ccccc1N2
• InChI: InChI=1S/C27H22N2O4S/c30-22-15-17(23-9-3-11-32-23)14-20-26(22)27(24-10-4-12-33-24)29(21-8-2-1-7-19(21)28-20)25(31)16-18-6-5-13-34-18/h1-13,17,27-28H,14-16H2/t17-,27+/m1/s1
• InChIKey: COMVISFDKXTOIF-CRYYWNKWSA-N
• XLogP: 6.08
• TPSA: 75.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 25420220) is (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)Cc1cccs1)c1ccccc1N2.

What is the InChIKey of (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is COMVISFDKXTOIF-CRYYWNKWSA-N. The full InChI is InChI=1S/C27H22N2O4S/c30-22-15-17(23-9-3-11-32-23)14-20-26(22)27(24-10-4-12-33-24)29(21-8-2-1-7-19(21)28-20)25(31)16-18-6-5-13-34-18/h1-13,17,27-28H,14-16H2/t17-,27+/m1/s1.

What are the key properties of (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 470.55 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 25420220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).