(E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C24H28FNO5S2 — CID 163389083

About (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

(E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 163389083) has the molecular formula C24H28FNO5S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• PubChem CID: 163389083
• Molecular Formula: C24H28FNO5S2
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.14
• IUPAC Name: (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• SMILES: CCCC[C@H]1CN(c2ccc(F)cc2)c2cc(SCC)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C24H28FNO5S2/c1-3-5-6-17-15-26(19-9-7-18(25)8-10-19)20-13-22(32-4-2)21(31-12-11-24(27)28)14-23(20)33(29,30)16-17/h7-14,17H,3-6,15-16H2,1-2H3,(H,27,28)/b12-11+/t17-/m0/s1
• InChIKey: JSVRWOWCPRKLRL-FLVLSHQESA-N
• XLogP: 5.65
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.65
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 (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The IUPAC name of (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 163389083) is (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The canonical SMILES for (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCC[C@H]1CN(c2ccc(F)cc2)c2cc(SCC)c(O/C=C/C(=O)O)cc2S(=O)(=O)C1.

What is the InChIKey of (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

The InChIKey is JSVRWOWCPRKLRL-FLVLSHQESA-N. The full InChI is InChI=1S/C24H28FNO5S2/c1-3-5-6-17-15-26(19-9-7-18(25)8-10-19)20-13-22(32-4-2)21(31-12-11-24(27)28)14-23(20)33(29,30)16-17/h7-14,17H,3-6,15-16H2,1-2H3,(H,27,28)/b12-11+/t17-/m0/s1.

What are the key properties of (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid?

(E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 493.62 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 163389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).