[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate

C24H23Cl2F2NO5S — CID 153183978

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 153183978) has the molecular formula C24H23Cl2F2NO5S and a molecular weight of 546.42 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate
• PubChem CID: 153183978
• Molecular Formula: C24H23Cl2F2NO5S
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.06
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate
• SMILES: CC1C=CSC1C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C24H23Cl2F2NO5S/c1-13-6-7-35-22(13)23(30)33-20(9-16-17(25)10-29(31)11-18(16)26)15-4-5-19(34-24(27)28)21(8-15)32-12-14-2-3-14/h4-8,10-11,13-14,20,22,24H,2-3,9,12H2,1H3/t13?,20-,22?/m0/s1
• InChIKey: WGSGHXRVWVNHLL-OQKBFEOFSA-N
• XLogP: 6.11
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate (CID 153183978) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate is CC1C=CSC1C(=O)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

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

The InChIKey is WGSGHXRVWVNHLL-OQKBFEOFSA-N. The full InChI is InChI=1S/C24H23Cl2F2NO5S/c1-13-6-7-35-22(13)23(30)33-20(9-16-17(25)10-29(31)11-18(16)26)15-4-5-19(34-24(27)28)21(8-15)32-12-14-2-3-14/h4-8,10-11,13-14,20,22,24H,2-3,9,12H2,1H3/t13?,20-,22?/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 546.42 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-methyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 153183978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).