[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C27H26N2O4S — CID 55995079

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55995079) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
• PubChem CID: 55995079
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
• SMILES: CC1CCN(C(=O)COC(=O)C=Cc2ccc(OCc3ccccn3)cc2)c2ccccc2S1
• InChI: InChI=1S/C27H26N2O4S/c1-20-15-17-29(24-7-2-3-8-25(24)34-20)26(30)19-33-27(31)14-11-21-9-12-23(13-10-21)32-18-22-6-4-5-16-28-22/h2-14,16,20H,15,17-19H2,1H3
• InChIKey: YLEBPKRXEMGOEG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55995079) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

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

The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is CC1CCN(C(=O)COC(=O)C=Cc2ccc(OCc3ccccn3)cc2)c2ccccc2S1.

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

The InChIKey is YLEBPKRXEMGOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-20-15-17-29(24-7-2-3-8-25(24)34-20)26(30)19-33-27(31)14-11-21-9-12-23(13-10-21)32-18-22-6-4-5-16-28-22/h2-14,16,20H,15,17-19H2,1H3.

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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 474.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55995079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).