2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid

C30H29F2NO4S2 — CID 142450852

About 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid

2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid (PubChem CID 142450852) has the molecular formula C30H29F2NO4S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid
• PubChem CID: 142450852
• Molecular Formula: C30H29F2NO4S2
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.15
• IUPAC Name: 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid
• SMILES: Cc1cc(C)c(SON(Cc2ccc(-c3cccc(SCC(=O)O)c3)cc2)Cc2ccc(C(F)F)o2)c(C)c1
• InChI: InChI=1S/C30H29F2NO4S2/c1-19-13-20(2)29(21(3)14-19)39-37-33(17-25-11-12-27(36-25)30(31)32)16-22-7-9-23(10-8-22)24-5-4-6-26(15-24)38-18-28(34)35/h4-15,30H,16-18H2,1-3H3,(H,34,35)
• InChIKey: JBCZMGIVEFFWBL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid?

The IUPAC name of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid (CID 142450852) is 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid.

What is the SMILES notation for 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid?

The canonical SMILES for 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid is Cc1cc(C)c(SON(Cc2ccc(-c3cccc(SCC(=O)O)c3)cc2)Cc2ccc(C(F)F)o2)c(C)c1.

What is the InChIKey of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid?

The InChIKey is JBCZMGIVEFFWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO4S2/c1-19-13-20(2)29(21(3)14-19)39-37-33(17-25-11-12-27(36-25)30(31)32)16-22-7-9-23(10-8-22)24-5-4-6-26(15-24)38-18-28(34)35/h4-15,30H,16-18H2,1-3H3,(H,34,35).

What are the key properties of 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid?

2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid has a molecular weight of 569.70 g/mol, XLogP of 8.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanyloxyamino]methyl]phenyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 142450852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).