(E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C24H30FNO5S2 — CID 175560962

About (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid

(E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 175560962) has the molecular formula C24H30FNO5S2 and a molecular weight of 495.64 g/mol. Its IUPAC name is (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• PubChem CID: 175560962
• Molecular Formula: C24H30FNO5S2
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.15
• IUPAC Name: (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• SMILES: CCCCC1CC(c2ccc(F)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)N1C
• InChI: InChI=1S/C24H30FNO5S2/c1-4-5-6-18-13-19(16-7-9-17(25)10-8-16)20-14-22(32-3)21(31-12-11-24(27)28)15-23(20)33(29,30)26(18)2/h7-12,14-15,18-19,29-30H,4-6,13H2,1-3H3,(H,27,28)/b12-11+
• InChIKey: UNYFMGKZSSJWKM-VAWYXSNFSA-N
• XLogP: 6.58
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	6.58
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 (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The IUPAC name of (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 175560962) is (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The canonical SMILES for (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1CC(c2ccc(F)cc2)c2cc(SC)c(O/C=C/C(=O)O)cc2S(O)(O)N1C.

What is the InChIKey of (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The InChIKey is UNYFMGKZSSJWKM-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H30FNO5S2/c1-4-5-6-18-13-19(16-7-9-17(25)10-8-16)20-14-22(32-3)21(31-12-11-24(27)28)15-23(20)33(29,30)26(18)2/h7-12,14-15,18-19,29-30H,4-6,13H2,1-3H3,(H,27,28)/b12-11+.

What are the key properties of (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

(E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 495.64 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[3-butyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-7-methylsulfanyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 175560962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).