5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid

C27H27FN2O5S — CID 170963923

About 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid

5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid (PubChem CID 170963923) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
• PubChem CID: 170963923
• Molecular Formula: C27H27FN2O5S
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.16
• IUPAC Name: 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
• SMILES: CCCCC1CN(c2ccccc2)c2cc(C=O)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C27H27FN2O5S/c1-3-4-8-21-16-30(20-9-6-5-7-10-20)25-14-19(17-31)22(15-26(25)36(34,35)29(21)2)18-11-12-24(28)23(13-18)27(32)33/h5-7,9-15,17,21H,3-4,8,16H2,1-2H3,(H,32,33)
• InChIKey: IDBRHFUXOMKBBP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

The IUPAC name of 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid (CID 170963923) is 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid.

What is the SMILES notation for 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

The canonical SMILES for 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid is CCCCC1CN(c2ccccc2)c2cc(C=O)c(-c3ccc(F)c(C(=O)O)c3)cc2S(=O)(=O)N1C.

What is the InChIKey of 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

The InChIKey is IDBRHFUXOMKBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-3-4-8-21-16-30(20-9-6-5-7-10-20)25-14-19(17-31)22(15-26(25)36(34,35)29(21)2)18-11-12-24(28)23(13-18)27(32)33/h5-7,9-15,17,21H,3-4,8,16H2,1-2H3,(H,32,33).

What are the key properties of 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid?

5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 170963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).