2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C30H43N3O3S — CID 139556704

About 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 139556704) has the molecular formula C30H43N3O3S and a molecular weight of 525.76 g/mol. Its IUPAC name is 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• PubChem CID: 139556704
• Molecular Formula: C30H43N3O3S
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.30
• IUPAC Name: 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• SMILES: COc1nc(C)cc(C)c1CN1CCCc2sc(C(C)C3CCC(N4CC(OC)C4)CC3)c(C)c2C1=O
• InChI: InChI=1S/C30H43N3O3S/c1-18-14-19(2)31-29(36-6)25(18)17-32-13-7-8-26-27(30(32)34)21(4)28(37-26)20(3)22-9-11-23(12-10-22)33-15-24(16-33)35-5/h14,20,22-24H,7-13,15-17H2,1-6H3
• InChIKey: WIYGKNVWIKEEMG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The IUPAC name of 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 139556704) is 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The canonical SMILES for 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is COc1nc(C)cc(C)c1CN1CCCc2sc(C(C)C3CCC(N4CC(OC)C4)CC3)c(C)c2C1=O.

What is the InChIKey of 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The InChIKey is WIYGKNVWIKEEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O3S/c1-18-14-19(2)31-29(36-6)25(18)17-32-13-7-8-26-27(30(32)34)21(4)28(37-26)20(3)22-9-11-23(12-10-22)33-15-24(16-33)35-5/h14,20,22-24H,7-13,15-17H2,1-6H3.

What are the key properties of 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 525.76 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(3-methoxyazetidin-1-yl)cyclohexyl]ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 139556704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).