2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid

C25H35N2O6PS3 — CID 174198965

About 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid

2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid (PubChem CID 174198965) has the molecular formula C25H35N2O6PS3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
• PubChem CID: 174198965
• Molecular Formula: C25H35N2O6PS3
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.14
• IUPAC Name: 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1PC
• InChI: InChI=1S/C25H35N2O6PS3/c1-5-7-13-25(6-2)18-26(20-11-9-8-10-12-20)21-15-22(36(4,30)31)19(16-35-17-24(28)29)14-23(21)37(32,33)27(25)34-3/h8-12,14-15,34H,5-7,13,16-18H2,1-4H3,(H,28,29)
• InChIKey: QCKJKKWLADWHBN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?

The IUPAC name of 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid (CID 174198965) is 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid.

What is the SMILES notation for 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?

The canonical SMILES for 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(S(C)(=O)=O)c(CSCC(=O)O)cc2S(=O)(=O)N1PC.

What is the InChIKey of 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?

The InChIKey is QCKJKKWLADWHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O6PS3/c1-5-7-13-25(6-2)18-26(20-11-9-8-10-12-20)21-15-22(36(4,30)31)19(16-35-17-24(28)29)14-23(21)37(32,33)27(25)34-3/h8-12,14-15,34H,5-7,13,16-18H2,1-4H3,(H,28,29).

What are the key properties of 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid?

2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid has a molecular weight of 586.74 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-butyl-3-ethyl-2-methylphosphanyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-4H-1λ6,2,5-benzothiadiazepin-8-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 174198965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).