6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

C74H111N13O8S6 — CID 90747632

IUPAC6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCCN1CCc2ccsc2C(NC)C1=O.CNC1C(=O)N(C(C)(C)C)CCc2ccsc21.CNC1C(=O)N(CC(C)=O)CCc2ccsc21.CNC1C(=O)N(CC(C)C)CCc2ccsc21.CNC1C(=O)N(CCN(C)C)CCc2ccsc21.CNC1C(=O)N(CCOC)CCc2ccsc21
InChIInChI=1S/C13H21N3OS.2C13H20N2OS.C12H18N2O2S.C12H16N2O2S.C11H16N2OS/c1-14-11-12-10(5-9-18-12)4-6-16(13(11)17)8-7-15(2)3;1-13(2,3)15-7-5-9-6-8-17-11(9)10(14-4)12(15)16;1-9(2)8-15-6-4-10-5-7-17-12(10)11(14-3)13(15)16;1-13-10-11-9(4-8-17-11)3-5-14(12(10)15)6-7-16-2;1-8(15)7-14-5-3-9-4-6-17-11(9)10(13-2)12(14)16;1-3-13-6-4-8-5-7-15-10(8)9(12-2)11(13)14/h5,9,11,14H,4,6-8H2,1-3H3;6,8,10,14H,5,7H2,1-4H3;5,7,9,11,14H,4,6,8H2,1-3H3;4,8,10,13H,3,5-7H2,1-2H3;4,6,10,13H,3,5,7H2,1-2H3;5,7,9,12H,3-4,6H2,1-2H3
InChIKeyHFYVDZNSNWUJHV-UHFFFAOYSA-N
MW1503.19 g/mol
LogP8.63
Rot. Bonds17

About 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one

6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (PubChem CID 90747632) has the molecular formula C74H111N13O8S6 and a molecular weight of 1503.19 g/mol. Its IUPAC name is 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
PubChem CID90747632
Molecular FormulaC74H111N13O8S6
Molecular Weight1503.19 g/mol
Exact Mass1501.70
IUPAC Name6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one
SMILESCCN1CCc2ccsc2C(NC)C1=O.CNC1C(=O)N(C(C)(C)C)CCc2ccsc21.CNC1C(=O)N(CC(C)=O)CCc2ccsc21.CNC1C(=O)N(CC(C)C)CCc2ccsc21.CNC1C(=O)N(CCN(C)C)CCc2ccsc21.CNC1C(=O)N(CCOC)CCc2ccsc21
InChIInChI=1S/C13H21N3OS.2C13H20N2OS.C12H18N2O2S.C12H16N2O2S.C11H16N2OS/c1-14-11-12-10(5-9-18-12)4-6-16(13(11)17)8-7-15(2)3;1-13(2,3)15-7-5-9-6-8-17-11(9)10(14-4)12(15)16;1-9(2)8-15-6-4-10-5-7-17-12(10)11(14-3)13(15)16;1-13-10-11-9(4-8-17-11)3-5-14(12(10)15)6-7-16-2;1-8(15)7-14-5-3-9-4-6-17-11(9)10(13-2)12(14)16;1-3-13-6-4-8-5-7-15-10(8)9(12-2)11(13)14/h5,9,11,14H,4,6-8H2,1-3H3;6,8,10,14H,5,7H2,1-4H3;5,7,9,11,14H,4,6,8H2,1-3H3;4,8,10,13H,3,5-7H2,1-2H3;4,6,10,13H,3,5,7H2,1-2H3;5,7,9,12H,3-4,6H2,1-2H3
InChIKeyHFYVDZNSNWUJHV-UHFFFAOYSA-N
XLogP8.63
TPSA223.58 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001503.19
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-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-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The IUPAC name of 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one (CID 90747632) is 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one.
What is the SMILES notation for 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The canonical SMILES for 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is CCN1CCc2ccsc2C(NC)C1=O.CNC1C(=O)N(C(C)(C)C)CCc2ccsc21.CNC1C(=O)N(CC(C)=O)CCc2ccsc21.CNC1C(=O)N(CC(C)C)CCc2ccsc21.CNC1C(=O)N(CCN(C)C)CCc2ccsc21.CNC1C(=O)N(CCOC)CCc2ccsc21.
What is the InChIKey of 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
The InChIKey is HFYVDZNSNWUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS.2C13H20N2OS.C12H18N2O2S.C12H16N2O2S.C11H16N2OS/c1-14-11-12-10(5-9-18-12)4-6-16(13(11)17)8-7-15(2)3;1-13(2,3)15-7-5-9-6-8-17-11(9)10(14-4)12(15)16;1-9(2)8-15-6-4-10-5-7-17-12(10)11(14-3)13(15)16;1-13-10-11-9(4-8-17-11)3-5-14(12(10)15)6-7-16-2;1-8(15)7-14-5-3-9-4-6-17-11(9)10(13-2)12(14)16;1-3-13-6-4-8-5-7-15-10(8)9(12-2)11(13)14/h5,9,11,14H,4,6-8H2,1-3H3;6,8,10,14H,5,7H2,1-4H3;5,7,9,11,14H,4,6,8H2,1-3H3;4,8,10,13H,3,5-7H2,1-2H3;4,6,10,13H,3,5,7H2,1-2H3;5,7,9,12H,3-4,6H2,1-2H3.
What are the key properties of 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one?
6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one has a molecular weight of 1503.19 g/mol, XLogP of 8.63, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-[2-(dimethylamino)ethyl]-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-ethyl-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;6-(2-methoxyethyl)-8-(methylamino)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-methylpropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one;8-(methylamino)-6-(2-oxopropyl)-5,8-dihydro-4H-thieno[2,3-d]azepin-7-one is sourced from PubChem (CID 90747632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).