3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C25H30FNO5S2 — CID 175844683

About 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175844683) has the molecular formula C25H30FNO5S2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 175844683
• Molecular Formula: C25H30FNO5S2
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C25H30FNO5S2/c1-4-6-12-25(5-2)16-27(18-10-8-7-9-11-18)20-13-22(33-3)21(32-15-19(26)24(28)29)14-23(20)34(30,31)17-25/h7-11,13-15H,4-6,12,16-17H2,1-3H3,(H,28,29)
• InChIKey: ZPIYXZAPXFENMK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175844683) is 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(=O)(=O)C1.

What is the InChIKey of 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is ZPIYXZAPXFENMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5S2/c1-4-6-12-25(5-2)16-27(18-10-8-7-9-11-18)20-13-22(33-3)21(32-15-19(26)24(28)29)14-23(20)34(30,31)17-25/h7-11,13-15H,4-6,12,16-17H2,1-3H3,(H,28,29).

What are the key properties of 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 507.65 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175844683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).