[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C25H22N2O4S — CID 46827562

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 46827562) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
• PubChem CID: 46827562
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
• SMILES: CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C25H22N2O4S/c1-17-15-23(28)26-20-9-5-6-10-21(20)27(17)24(29)16-31-25(30)14-12-19-11-13-22(32-19)18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3,(H,26,28)/b14-12+
• InChIKey: QJGPYWNPXHJEAM-WYMLVPIESA-N
• XLogP: 4.74
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?

The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 46827562) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?

The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(-c2ccccc2)s1.

What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?

The InChIKey is QJGPYWNPXHJEAM-WYMLVPIESA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-17-15-23(28)26-20-9-5-6-10-21(20)27(17)24(29)16-31-25(30)14-12-19-11-13-22(32-19)18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3,(H,26,28)/b14-12+.

What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 446.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 46827562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).