[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate

C25H20Cl3F2NO4S — CID 89459863

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate (PubChem CID 89459863) has the molecular formula C25H20Cl3F2NO4S and a molecular weight of 574.86 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate
• PubChem CID: 89459863
• Molecular Formula: C25H20Cl3F2NO4S
• Molecular Weight: 574.86 g/mol
• Exact Mass: 573.01
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)Sc1cccc(Cl)c1
• InChI: InChI=1S/C25H20Cl3F2NO4S/c26-16-2-1-3-17(9-16)36-25(32)35-22(10-18-19(27)11-31-12-20(18)28)15-6-7-21(34-24(29)30)23(8-15)33-13-14-4-5-14/h1-3,6-9,11-12,14,22,24H,4-5,10,13H2/t22-/m0/s1
• InChIKey: AJZBTHRECMSUBE-QFIPXVFZSA-N
• XLogP: 8.64
• TPSA: 57.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate (CID 89459863) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)Sc1cccc(Cl)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate?

The InChIKey is AJZBTHRECMSUBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20Cl3F2NO4S/c26-16-2-1-3-17(9-16)36-25(32)35-22(10-18-19(27)11-31-12-20(18)28)15-6-7-21(34-24(29)30)23(8-15)33-13-14-4-5-14/h1-3,6-9,11-12,14,22,24H,4-5,10,13H2/t22-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate has a molecular weight of 574.86 g/mol, XLogP of 8.64, 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-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate is sourced from PubChem (CID 89459863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).