2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid

C24H15ClF3IN2O4S — CID 22046856

About 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid

2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 22046856) has the molecular formula C24H15ClF3IN2O4S and a molecular weight of 646.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
• PubChem CID: 22046856
• Molecular Formula: C24H15ClF3IN2O4S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 645.94
• IUPAC Name: 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
• SMILES: O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(SC(F)(F)F)cc1
• InChI: InChI=1S/C24H15ClF3IN2O4S/c25-14-5-1-13(2-6-14)20(23(34)35)31-19(12-3-8-16(9-4-12)36-24(26,27)28)21(32)30-18-10-7-15(29)11-17(18)22(31)33/h1-11,19-20H,(H,30,32)(H,34,35)
• InChIKey: QROAIWKMQVYVGN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?

The IUPAC name of 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid (CID 22046856) is 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?

The canonical SMILES for 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(SC(F)(F)F)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?

The InChIKey is QROAIWKMQVYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3IN2O4S/c25-14-5-1-13(2-6-14)20(23(34)35)31-19(12-3-8-16(9-4-12)36-24(26,27)28)21(32)30-18-10-7-15(29)11-17(18)22(31)33/h1-11,19-20H,(H,30,32)(H,34,35).

What are the key properties of 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?

2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 646.81 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[7-iodo-2,5-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 22046856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).