6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

C86H106N18O8S8 — CID 158643474

About 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 158643474) has the molecular formula C86H106N18O8S8 and a molecular weight of 1776.45 g/mol. Its IUPAC name is 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

• Compound Name: 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
• PubChem CID: 158643474
• Molecular Formula: C86H106N18O8S8
• Molecular Weight: 1776.45 g/mol
• Exact Mass: 1774.62
• IUPAC Name: 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
• SMILES: CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ccsc21.CNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ccsc21.CNC1C(=O)N(Cc2nnco2)CCc2ccsc21.CNC1C(=O)N(Cc2nncs2)CCc2ccsc21
• InChI: InChI=1S/2C17H22N2OS.C14H17N3O2S.C14H17N3OS2.C12H14N4O2S.C12H14N4OS2/c1-17(2)7-4-12(10-17)11-19-8-5-13-6-9-21-15(13)14(18-3)16(19)20;1-17(2)8-4-5-13(17)11-19-9-6-12-7-10-21-15(12)14(18-3)16(19)20;1-9-16-7-11(19-9)8-17-5-3-10-4-6-20-13(10)12(15-2)14(17)18;1-9-16-7-11(20-9)8-17-5-3-10-4-6-19-13(10)12(15-2)14(17)18;1-13-10-11-8(3-5-19-11)2-4-16(12(10)17)6-9-15-14-7-18-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-15-14-7-19-9/h4,6-7,9-10,14,18H,5,8,11H2,1-3H3;4-5,7-8,10,14,18H,6,9,11H2,1-3H3;2*4,6-7,12,15H,3,5,8H2,1-2H3;2*3,5,7,10,13H,2,4,6H2,1H3
• InChIKey: IARDSKWEHUMLEO-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 297.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1776.45
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?

The IUPAC name of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 158643474) is 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

What is the SMILES notation for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?

The canonical SMILES for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCc2ccsc21.CNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)s2)CCc2ccsc21.CNC1C(=O)N(Cc2nnco2)CCc2ccsc21.CNC1C(=O)N(Cc2nncs2)CCc2ccsc21.

What is the InChIKey of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?

The InChIKey is IARDSKWEHUMLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N2OS.C14H17N3O2S.C14H17N3OS2.C12H14N4O2S.C12H14N4OS2/c1-17(2)7-4-12(10-17)11-19-8-5-13-6-9-21-15(13)14(18-3)16(19)20;1-17(2)8-4-5-13(17)11-19-9-6-12-7-10-21-15(12)14(18-3)16(19)20;1-9-16-7-11(19-9)8-17-5-3-10-4-6-20-13(10)12(15-2)14(17)18;1-9-16-7-11(20-9)8-17-5-3-10-4-6-19-13(10)12(15-2)14(17)18;1-13-10-11-8(3-5-19-11)2-4-16(12(10)17)6-9-15-14-7-18-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-15-14-7-19-9/h4,6-7,9-10,14,18H,5,8,11H2,1-3H3;4-5,7-8,10,14,18H,6,9,11H2,1-3H3;2*4,6-7,12,15H,3,5,8H2,1-2H3;2*3,5,7,10,13H,2,4,6H2,1H3.

What are the key properties of 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?

6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 1776.45 g/mol, XLogP of 12.50, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-oxazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-[(2-methyl-1,3-thiazol-5-yl)methyl]-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-oxadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,4-thiadiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 158643474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).