6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

C78H91N19O9S8 — CID 160544384

IUPAC6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ccno2)CCc2ccsc21.CNC1C(=O)N(Cc2cnco2)CCc2ccsc21.CNC1C(=O)N(Cc2cncs2)CCc2ccsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ccsc21.CNC1C(=O)N(Cc2ncco2)CCc2ccsc21.CNC1C(=O)N(Cc2nccs2)CCc2ccsc21
InChIInChI=1S/C13H16N4OS.3C13H15N3O2S.2C13H15N3OS2/c1-14-11-12-9(3-7-19-12)2-6-17(13(11)18)8-10-15-4-5-16-10;1-14-11-12-9(3-7-19-12)2-5-16(13(11)17)8-10-15-4-6-18-10;1-14-11-12-9(4-7-19-12)3-6-16(13(11)17)8-10-2-5-15-18-10;1-14-11-12-9(3-5-19-12)2-4-16(13(11)17)7-10-6-15-8-18-10;1-14-11-12-9(3-6-19-12)2-5-16(13(11)17)8-10-15-4-7-18-10;1-14-11-12-9(3-5-18-12)2-4-16(13(11)17)7-10-6-15-8-19-10/h3-5,7,11,14H,2,6,8H2,1H3,(H,15,16);3-4,6-7,11,14H,2,5,8H2,1H3;2,4-5,7,11,14H,3,6,8H2,1H3;3,5-6,8,11,14H,2,4,7H2,1H3;3-4,6-7,11,14H,2,5,8H2,1H3;3,5-6,8,11,14H,2,4,7H2,1H3
InChIKeyQXFOHRVYZOAANR-UHFFFAOYSA-N
MW1695.25 g/mol
LogP10.16
Rot. Bonds18

About 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 160544384) has the molecular formula C78H91N19O9S8 and a molecular weight of 1695.25 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID160544384
Molecular FormulaC78H91N19O9S8
Molecular Weight1695.25 g/mol
Exact Mass1693.50
IUPAC Name6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(Cc2ccno2)CCc2ccsc21.CNC1C(=O)N(Cc2cnco2)CCc2ccsc21.CNC1C(=O)N(Cc2cncs2)CCc2ccsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ccsc21.CNC1C(=O)N(Cc2ncco2)CCc2ccsc21.CNC1C(=O)N(Cc2nccs2)CCc2ccsc21
InChIInChI=1S/C13H16N4OS.3C13H15N3O2S.2C13H15N3OS2/c1-14-11-12-9(3-7-19-12)2-6-17(13(11)18)8-10-15-4-5-16-10;1-14-11-12-9(3-7-19-12)2-5-16(13(11)17)8-10-15-4-6-18-10;1-14-11-12-9(4-7-19-12)3-6-16(13(11)17)8-10-2-5-15-18-10;1-14-11-12-9(3-5-19-12)2-4-16(13(11)17)7-10-6-15-8-18-10;1-14-11-12-9(3-6-19-12)2-5-16(13(11)17)8-10-15-4-7-18-10;1-14-11-12-9(3-5-18-12)2-4-16(13(11)17)7-10-6-15-8-19-10/h3-5,7,11,14H,2,6,8H2,1H3,(H,15,16);3-4,6-7,11,14H,2,5,8H2,1H3;2,4-5,7,11,14H,3,6,8H2,1H3;3,5-6,8,11,14H,2,4,7H2,1H3;3-4,6-7,11,14H,2,5,8H2,1H3;3,5-6,8,11,14H,2,4,7H2,1H3
InChIKeyQXFOHRVYZOAANR-UHFFFAOYSA-N
XLogP10.16
TPSA326.59 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001695.25
LogP ≤ 510.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 160544384) is 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(Cc2ccno2)CCc2ccsc21.CNC1C(=O)N(Cc2cnco2)CCc2ccsc21.CNC1C(=O)N(Cc2cncs2)CCc2ccsc21.CNC1C(=O)N(Cc2ncc[nH]2)CCc2ccsc21.CNC1C(=O)N(Cc2ncco2)CCc2ccsc21.CNC1C(=O)N(Cc2nccs2)CCc2ccsc21.
What is the InChIKey of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is QXFOHRVYZOAANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS.3C13H15N3O2S.2C13H15N3OS2/c1-14-11-12-9(3-7-19-12)2-6-17(13(11)18)8-10-15-4-5-16-10;1-14-11-12-9(3-7-19-12)2-5-16(13(11)17)8-10-15-4-6-18-10;1-14-11-12-9(4-7-19-12)3-6-16(13(11)17)8-10-2-5-15-18-10;1-14-11-12-9(3-5-19-12)2-4-16(13(11)17)7-10-6-15-8-18-10;1-14-11-12-9(3-6-19-12)2-5-16(13(11)17)8-10-15-4-7-18-10;1-14-11-12-9(3-5-18-12)2-4-16(13(11)17)7-10-6-15-8-19-10/h3-5,7,11,14H,2,6,8H2,1H3,(H,15,16);3-4,6-7,11,14H,2,5,8H2,1H3;2,4-5,7,11,14H,3,6,8H2,1H3;3,5-6,8,11,14H,2,4,7H2,1H3;3-4,6-7,11,14H,2,5,8H2,1H3;3,5-6,8,11,14H,2,4,7H2,1H3.
What are the key properties of 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 1695.25 g/mol, XLogP of 10.16, 18 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylmethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-5-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 160544384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).