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

C28H38FNO5S2 — CID 146268793

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

3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146268793) has the molecular formula C28H38FNO5S2 and a molecular weight of 551.75 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 146268793
• Molecular Formula: C28H38FNO5S2
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.22
• IUPAC Name: 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SCC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1
• InChI: InChI=1S/C28H38FNO5S2/c1-4-7-14-28(15-8-5-2)19-30(21-12-10-9-11-13-21)23-16-25(36-6-3)24(35-18-22(29)27(31)32)17-26(23)37(33,34)20-28/h9-13,16-18,33-34H,4-8,14-15,19-20H2,1-3H3,(H,31,32)
• InChIKey: SIPCRDBEFGURAN-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	8.70
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-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 146268793) is 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

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

The canonical SMILES for 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SCC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1.

What is the InChIKey of 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The InChIKey is SIPCRDBEFGURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO5S2/c1-4-7-14-28(15-8-5-2)19-30(21-12-10-9-11-13-21)23-16-25(36-6-3)24(35-18-22(29)27(31)32)17-26(23)37(33,34)20-28/h9-13,16-18,33-34H,4-8,14-15,19-20H2,1-3H3,(H,31,32).

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

3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 551.75 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-dibutyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146268793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).