[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate

C26H24Cl2F2N2O5S — CID 90187307

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate (PubChem CID 90187307) has the molecular formula C26H24Cl2F2N2O5S and a molecular weight of 585.46 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate
• PubChem CID: 90187307
• Molecular Formula: C26H24Cl2F2N2O5S
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.08
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate
• SMILES: CSc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N
• InChI: InChI=1S/C26H24Cl2F2N2O5S/c1-38-24-7-5-16(8-20(24)31)25(33)36-22(10-17-18(27)11-32(34)12-19(17)28)15-4-6-21(37-26(29)30)23(9-15)35-13-14-2-3-14/h4-9,11-12,14,22,26H,2-3,10,13,31H2,1H3
• InChIKey: FYUPKTBGFGXVEV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate (CID 90187307) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate is CSc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate?

The InChIKey is FYUPKTBGFGXVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N2O5S/c1-38-24-7-5-16(8-20(24)31)25(33)36-22(10-17-18(27)11-32(34)12-19(17)28)15-4-6-21(37-26(29)30)23(9-15)35-13-14-2-3-14/h4-9,11-12,14,22,26H,2-3,10,13,31H2,1H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate has a molecular weight of 585.46 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-amino-4-methylsulfanylbenzoate is sourced from PubChem (CID 90187307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).