amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H27N7O3S — CID 145236569

About amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236569) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145236569
• Molecular Formula: C27H27N7O3S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.19
• IUPAC Name: amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1sc2ncccc2c1N1CCOCC1
• InChI: InChI=1S/C15H13N3O.C12H14N4O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;13-11(18-14)10-9(16-4-6-17-7-5-16)8-2-1-3-15-12(8)19-10/h1-9,14H,16H2,(H,17,19);1-3,13H,4-7,14H2/b;13-11-
• InChIKey: BCGPEZMSGHPRED-KFPOVDHESA-N
• XLogP: 3.11
• TPSA: 151.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236569) is amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is NC1N=C(c2ccccc2)c2ccccc2NC1=O.[H]/N=C(\ON)c1sc2ncccc2c1N1CCOCC1.

What is the InChIKey of amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is BCGPEZMSGHPRED-KFPOVDHESA-N. The full InChI is InChI=1S/C15H13N3O.C12H14N4O2S/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10;13-11(18-14)10-9(16-4-6-17-7-5-16)8-2-1-3-15-12(8)19-10/h1-9,14H,16H2,(H,17,19);1-3,13H,4-7,14H2/b;13-11-.

What are the key properties of amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 529.63 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for amino 3-morpholin-4-ylthieno[2,3-b]pyridine-2-carboximidate;3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).