N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide

C25H26N4O4S — CID 118597416

About N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide

N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide (PubChem CID 118597416) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide
• PubChem CID: 118597416
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c(s3)C(=O)NC(C)CN4)ccn2)ccc1OCCOC
• InChI: InChI=1S/C25H26N4O4S/c1-4-23(30)29-19-11-16(5-6-21(19)33-10-9-32-3)18-12-17(7-8-26-18)22-13-20-24(34-22)25(31)28-15(2)14-27-20/h4-8,11-13,15,27H,1,9-10,14H2,2-3H3,(H,28,31)(H,29,30)
• InChIKey: FHRVHZIRJWAISW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide (CID 118597416) is N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c(s3)C(=O)NC(C)CN4)ccn2)ccc1OCCOC.

What is the InChIKey of N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide?

The InChIKey is FHRVHZIRJWAISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-23(30)29-19-11-16(5-6-21(19)33-10-9-32-3)18-12-17(7-8-26-18)22-13-20-24(34-22)25(31)28-15(2)14-27-20/h4-8,11-13,15,27H,1,9-10,14H2,2-3H3,(H,28,31)(H,29,30).

What are the key properties of N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide?

N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 478.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyethoxy)-5-[4-(3-methyl-5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepin-7-yl)-2-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118597416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).