[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C21H20FNO3S — CID 7767108

About [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7767108) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
• PubChem CID: 7767108
• Molecular Formula: C21H20FNO3S
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.11
• IUPAC Name: [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
• SMILES: C[C@@H]1CCN(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c2ccccc2S1
• InChI: InChI=1S/C21H20FNO3S/c1-15-12-13-23(18-4-2-3-5-19(18)27-15)20(24)14-26-21(25)11-8-16-6-9-17(22)10-7-16/h2-11,15H,12-14H2,1H3/b11-8+/t15-/m1/s1
• InChIKey: MEZXHFTURCLSLG-KUCQQTCKSA-N
• XLogP: 4.30
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7767108) is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

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

The canonical SMILES for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is C[C@@H]1CCN(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c2ccccc2S1.

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

The InChIKey is MEZXHFTURCLSLG-KUCQQTCKSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-15-12-13-23(18-4-2-3-5-19(18)27-15)20(24)14-26-21(25)11-8-16-6-9-17(22)10-7-16/h2-11,15H,12-14H2,1H3/b11-8+/t15-/m1/s1.

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

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 385.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7767108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).