2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H21F2NO2S — CID 60601831

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2ccc(F)cc2F)c1C
InChIInChI=1S/C18H21F2NO2S/c1-12-9-15(13(2)21(12)7-4-8-23-3)17(22)11-24-18-6-5-14(19)10-16(18)20/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyTXJUDRUNQFEFQB-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.39
Rot. Bonds8

About 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 60601831) has the molecular formula C18H21F2NO2S and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID60601831
Molecular FormulaC18H21F2NO2S
Molecular Weight353.43 g/mol
Exact Mass353.13
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCCn1c(C)cc(C(=O)CSc2ccc(F)cc2F)c1C
InChIInChI=1S/C18H21F2NO2S/c1-12-9-15(13(2)21(12)7-4-8-23-3)17(22)11-24-18-6-5-14(19)10-16(18)20/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyTXJUDRUNQFEFQB-UHFFFAOYSA-N
XLogP4.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43224802
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4879986
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
CID 60601868
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
2-(2,4-difluorophenyl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43224824
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16515649
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4821885
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41132023
[2-(3-fluoroanilino)-2-oxoethyl]-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8846302
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7808891
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 30665478

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 60601831) is 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCCn1c(C)cc(C(=O)CSc2ccc(F)cc2F)c1C.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is TXJUDRUNQFEFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2S/c1-12-9-15(13(2)21(12)7-4-8-23-3)17(22)11-24-18-6-5-14(19)10-16(18)20/h5-6,9-10H,4,7-8,11H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 353.43 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 60601831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).