3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

C27H36N2O5S2 — CID 175098963

About 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid

3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (PubChem CID 175098963) has the molecular formula C27H36N2O5S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• PubChem CID: 175098963
• Molecular Formula: C27H36N2O5S2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.21
• IUPAC Name: 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccc(N)cc2)c2cc(SC)c(OC=CC(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C27H36N2O5S2/c1-4-6-13-27(14-7-5-2)18-29(21-10-8-20(28)9-11-21)22-16-24(35-3)23(34-15-12-26(30)31)17-25(22)36(32,33)19-27/h8-12,15-17H,4-7,13-14,18-19,28H2,1-3H3,(H,30,31)
• InChIKey: UIGNUDXZYFKVAA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 109.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid (CID 175098963) is 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid.

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

The canonical SMILES for 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(N)cc2)c2cc(SC)c(OC=CC(=O)O)cc2S(=O)(=O)C1.

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

The InChIKey is UIGNUDXZYFKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S2/c1-4-6-13-27(14-7-5-2)18-29(21-10-8-20(28)9-11-21)22-16-24(35-3)23(34-15-12-26(30)31)17-25(22)36(32,33)19-27/h8-12,15-17H,4-7,13-14,18-19,28H2,1-3H3,(H,30,31).

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

3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid has a molecular weight of 532.73 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 175098963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).