3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

C25H32FNO5S2 — CID 146268777

About 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid

3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268777) has the molecular formula C25H32FNO5S2 and a molecular weight of 509.67 g/mol. Its IUPAC name is 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146268777
• Molecular Formula: C25H32FNO5S2
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.17
• IUPAC Name: 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-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/C25H32FNO5S2/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/h7-11,13-15,30-31H,4-6,12,16-17H2,1-3H3,(H,28,29)
• InChIKey: NTSXFHMQVJRVOS-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
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-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268777) is 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The canonical SMILES for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-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-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is NTSXFHMQVJRVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO5S2/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/h7-11,13-15,30-31H,4-6,12,16-17H2,1-3H3,(H,28,29).

What are the key properties of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 509.67 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).