5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

C34H31FN2O4S2 — CID 170963717

About 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid

5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (PubChem CID 170963717) has the molecular formula C34H31FN2O4S2 and a molecular weight of 614.76 g/mol. Its IUPAC name is 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• PubChem CID: 170963717
• Molecular Formula: C34H31FN2O4S2
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.17
• IUPAC Name: 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
• SMILES: CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(C#Cc3ccsc3)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O
• InChI: InChI=1S/C34H31FN2O4S2/c1-36-32(24-8-4-2-5-9-24)21-37(27-10-6-3-7-11-27)31-19-26(13-12-23-16-17-42-22-23)28(20-33(31)43(36,40)41)25-14-15-30(35)29(18-25)34(38)39/h3,6-7,10-11,14-20,22,24,32H,2,4-5,8-9,21H2,1H3,(H,38,39)/t32-/m0/s1
• InChIKey: HBFUULGFQICIRE-YTTGMZPUSA-N
• XLogP: 7.37
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The IUPAC name of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid (CID 170963717) is 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(C#Cc3ccsc3)c(-c3ccc(F)c(C(=O)O)c3)cc2S1(=O)=O.

What is the InChIKey of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

The InChIKey is HBFUULGFQICIRE-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H31FN2O4S2/c1-36-32(24-8-4-2-5-9-24)21-37(27-10-6-3-7-11-27)31-19-26(13-12-23-16-17-42-22-23)28(20-33(31)43(36,40)41)25-14-15-30(35)29(18-25)34(38)39/h3,6-7,10-11,14-20,22,24,32H,2,4-5,8-9,21H2,1H3,(H,38,39)/t32-/m0/s1.

What are the key properties of 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid?

5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid has a molecular weight of 614.76 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-7-(2-thiophen-3-ylethynyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 170963717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).