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

C161H189N41O16S16 — CID 157171239

IUPAC6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ccsc21.CNC1C(=O)N(Cc2ccncn2)CCc2ccsc21.CNC1C(=O)N(Cc2ccoc2)CCc2ccsc21.CNC1C(=O)N(Cc2ccsc2)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ccsc21.CNC1C(=O)N(Cc2cnccn2)CCc2ccsc21.CNC1C(=O)N(Cc2cscn2)CCc2ccsc21.CNC1C(=O)N(Cc2ncncn2)CCc2ccsc21.CNC1C(=O)N(Cc2ncon2)CCc2ccsc21.CNC1C(=O)N(Cc2ncsn2)CCc2ccsc21.CNC1C(=O)N(Cc2nnco2)CCc2ccsc21.CNC1C(=O)N(Cc2nncs2)CCc2ccsc21
InChIInChI=1S/C17H22N2OS.2C14H16N4OS.C14H17N3O2S.C14H16N2O2S.C14H16N2OS2.C13H15N5OS.C13H15N3OS2.2C12H14N4O2S.2C12H14N4OS2/c1-17(2)8-4-5-13(17)11-19-9-6-12-7-10-21-15(12)14(18-3)16(19)20;1-15-12-13-10(3-7-20-13)2-6-18(14(12)19)9-11-8-16-4-5-17-11;1-15-12-13-10(4-7-20-13)3-6-18(14(12)19)8-11-2-5-16-9-17-11;1-9-16-7-11(19-9)8-17-5-3-10-4-6-20-13(10)12(15-2)14(17)18;2*1-15-12-13-11(4-7-19-13)2-5-16(14(12)17)8-10-3-6-18-9-10;1-14-11-12-9(3-5-20-12)2-4-18(13(11)19)6-10-16-7-15-8-17-10;1-14-11-12-9(3-5-19-12)2-4-16(13(11)17)6-10-7-18-8-15-10;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(3-5-19-11)2-4-16(12(10)17)6-9-14-7-18-15-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-15-14-7-19-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-14-7-19-15-9/h4-5,7-8,10,14,18H,6,9,11H2,1-3H3;3-5,7-8,12,15H,2,6,9H2,1H3;2,4-5,7,9,12,15H,3,6,8H2,1H3;4,6-7,12,15H,3,5,8H2,1-2H3;2*3-4,6-7,9,12,15H,2,5,8H2,1H3;3,5,7-8,11,14H,2,4,6H2,1H3;3,5,7-8,11,14H,2,4,6H2,1H3;4*3,5,7,10,13H,2,4,6H2,1H3
InChIKeyANMJHNOGXRPWCJ-UHFFFAOYSA-N
MW3467.63 g/mol
LogP20.09
Rot. Bonds36

About 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-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;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 157171239) has the molecular formula C161H189N41O16S16 and a molecular weight of 3467.63 g/mol. Its IUPAC name is 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID157171239
Molecular FormulaC161H189N41O16S16
Molecular Weight3467.63 g/mol
Exact Mass3464.08
IUPAC Name6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ccsc21.CNC1C(=O)N(Cc2ccncn2)CCc2ccsc21.CNC1C(=O)N(Cc2ccoc2)CCc2ccsc21.CNC1C(=O)N(Cc2ccsc2)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ccsc21.CNC1C(=O)N(Cc2cnccn2)CCc2ccsc21.CNC1C(=O)N(Cc2cscn2)CCc2ccsc21.CNC1C(=O)N(Cc2ncncn2)CCc2ccsc21.CNC1C(=O)N(Cc2ncon2)CCc2ccsc21.CNC1C(=O)N(Cc2ncsn2)CCc2ccsc21.CNC1C(=O)N(Cc2nnco2)CCc2ccsc21.CNC1C(=O)N(Cc2nncs2)CCc2ccsc21
InChIInChI=1S/C17H22N2OS.2C14H16N4OS.C14H17N3O2S.C14H16N2O2S.C14H16N2OS2.C13H15N5OS.C13H15N3OS2.2C12H14N4O2S.2C12H14N4OS2/c1-17(2)8-4-5-13(17)11-19-9-6-12-7-10-21-15(12)14(18-3)16(19)20;1-15-12-13-10(3-7-20-13)2-6-18(14(12)19)9-11-8-16-4-5-17-11;1-15-12-13-10(4-7-20-13)3-6-18(14(12)19)8-11-2-5-16-9-17-11;1-9-16-7-11(19-9)8-17-5-3-10-4-6-20-13(10)12(15-2)14(17)18;2*1-15-12-13-11(4-7-19-13)2-5-16(14(12)17)8-10-3-6-18-9-10;1-14-11-12-9(3-5-20-12)2-4-18(13(11)19)6-10-16-7-15-8-17-10;1-14-11-12-9(3-5-19-12)2-4-16(13(11)17)6-10-7-18-8-15-10;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(3-5-19-11)2-4-16(12(10)17)6-9-14-7-18-15-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-15-14-7-19-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-14-7-19-15-9/h4-5,7-8,10,14,18H,6,9,11H2,1-3H3;3-5,7-8,12,15H,2,6,9H2,1H3;2,4-5,7,9,12,15H,3,6,8H2,1H3;4,6-7,12,15H,3,5,8H2,1-2H3;2*3-4,6-7,9,12,15H,2,5,8H2,1H3;3,5,7-8,11,14H,2,4,6H2,1H3;3,5,7-8,11,14H,2,4,6H2,1H3;4*3,5,7,10,13H,2,4,6H2,1H3
InChIKeyANMJHNOGXRPWCJ-UHFFFAOYSA-N
XLogP20.09
TPSA659.77 Ų
H-Bond Donors12
H-Bond Acceptors61
Rotatable Bonds36
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003467.63
LogP ≤ 520.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1061

Analyze 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-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-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 157171239) is 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CNC1C(=O)N(CC2=CC=CC2(C)C)CCc2ccsc21.CNC1C(=O)N(Cc2ccncn2)CCc2ccsc21.CNC1C(=O)N(Cc2ccoc2)CCc2ccsc21.CNC1C(=O)N(Cc2ccsc2)CCc2ccsc21.CNC1C(=O)N(Cc2cnc(C)o2)CCc2ccsc21.CNC1C(=O)N(Cc2cnccn2)CCc2ccsc21.CNC1C(=O)N(Cc2cscn2)CCc2ccsc21.CNC1C(=O)N(Cc2ncncn2)CCc2ccsc21.CNC1C(=O)N(Cc2ncon2)CCc2ccsc21.CNC1C(=O)N(Cc2ncsn2)CCc2ccsc21.CNC1C(=O)N(Cc2nnco2)CCc2ccsc21.CNC1C(=O)N(Cc2nncs2)CCc2ccsc21.
What is the InChIKey of 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is ANMJHNOGXRPWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS.2C14H16N4OS.C14H17N3O2S.C14H16N2O2S.C14H16N2OS2.C13H15N5OS.C13H15N3OS2.2C12H14N4O2S.2C12H14N4OS2/c1-17(2)8-4-5-13(17)11-19-9-6-12-7-10-21-15(12)14(18-3)16(19)20;1-15-12-13-10(3-7-20-13)2-6-18(14(12)19)9-11-8-16-4-5-17-11;1-15-12-13-10(4-7-20-13)3-6-18(14(12)19)8-11-2-5-16-9-17-11;1-9-16-7-11(19-9)8-17-5-3-10-4-6-20-13(10)12(15-2)14(17)18;2*1-15-12-13-11(4-7-19-13)2-5-16(14(12)17)8-10-3-6-18-9-10;1-14-11-12-9(3-5-20-12)2-4-18(13(11)19)6-10-16-7-15-8-17-10;1-14-11-12-9(3-5-19-12)2-4-16(13(11)17)6-10-7-18-8-15-10;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(3-5-19-11)2-4-16(12(10)17)6-9-14-7-18-15-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-15-14-7-19-9;1-13-10-11-8(3-5-18-11)2-4-16(12(10)17)6-9-14-7-19-15-9/h4-5,7-8,10,14,18H,6,9,11H2,1-3H3;3-5,7-8,12,15H,2,6,9H2,1H3;2,4-5,7,9,12,15H,3,6,8H2,1H3;4,6-7,12,15H,3,5,8H2,1-2H3;2*3-4,6-7,9,12,15H,2,5,8H2,1H3;3,5,7-8,11,14H,2,4,6H2,1H3;3,5,7-8,11,14H,2,4,6H2,1H3;4*3,5,7,10,13H,2,4,6H2,1H3.
What are the key properties of 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-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;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 3467.63 g/mol, XLogP of 20.09, 36 rotatable bonds, 12 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(furan-3-ylmethyl)-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-(1,2,4-oxadiazol-3-ylmethyl)-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-(pyrazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(pyrimidin-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,2,4-thiadiazol-3-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;8-(methylamino)-6-(1,3-thiazol-4-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(thiophen-3-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(1,3,5-triazin-2-ylmethyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 157171239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).