2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene

C24H33FO4S2 — CID 158610582

IUPAC2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene
SMILESCC(C)(C)COCCCS(=O)(=O)C[C@@H](c1ccc(F)c(OCC2CC2)c1)c1cccs1
InChIInChI=1S/C24H33FO4S2/c1-24(2,3)17-28-11-5-13-31(26,27)16-20(23-6-4-12-30-23)19-9-10-21(25)22(14-19)29-15-18-7-8-18/h4,6,9-10,12,14,18,20H,5,7-8,11,13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyYMBGUXGRUKGMJK-FQEVSTJZSA-N
MW468.66 g/mol
LogP5.68
Rot. Bonds12

About 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene

2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene (PubChem CID 158610582) has the molecular formula C24H33FO4S2 and a molecular weight of 468.66 g/mol. Its IUPAC name is 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene.

Molecular Properties

Compound Name2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene
PubChem CID158610582
Molecular FormulaC24H33FO4S2
Molecular Weight468.66 g/mol
Exact Mass468.18
IUPAC Name2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene
SMILESCC(C)(C)COCCCS(=O)(=O)C[C@@H](c1ccc(F)c(OCC2CC2)c1)c1cccs1
InChIInChI=1S/C24H33FO4S2/c1-24(2,3)17-28-11-5-13-31(26,27)16-20(23-6-4-12-30-23)19-9-10-21(25)22(14-19)29-15-18-7-8-18/h4,6,9-10,12,14,18,20H,5,7-8,11,13,15-17H2,1-3H3/t20-/m0/s1
InChIKeyYMBGUXGRUKGMJK-FQEVSTJZSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene?
The IUPAC name of 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene (CID 158610582) is 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene.
What is the SMILES notation for 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene?
The canonical SMILES for 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene is CC(C)(C)COCCCS(=O)(=O)C[C@@H](c1ccc(F)c(OCC2CC2)c1)c1cccs1.
What is the InChIKey of 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene?
The InChIKey is YMBGUXGRUKGMJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33FO4S2/c1-24(2,3)17-28-11-5-13-31(26,27)16-20(23-6-4-12-30-23)19-9-10-21(25)22(14-19)29-15-18-7-8-18/h4,6,9-10,12,14,18,20H,5,7-8,11,13,15-17H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene?
2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene has a molecular weight of 468.66 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene is sourced from PubChem (CID 158610582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).