1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone

C17H17F2NOS — CID 60601868

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1C1CC1
InChIInChI=1S/C17H17F2NOS/c1-10-7-14(11(2)20(10)13-4-5-13)16(21)9-22-17-6-3-12(18)8-15(17)19/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeySWRQLXTVQJWXSZ-UHFFFAOYSA-N
MW321.39 g/mol
LogP4.69
Rot. Bonds5

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone (PubChem CID 60601868) has the molecular formula C17H17F2NOS and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
PubChem CID60601868
Molecular FormulaC17H17F2NOS
Molecular Weight321.39 g/mol
Exact Mass321.10
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1C1CC1
InChIInChI=1S/C17H17F2NOS/c1-10-7-14(11(2)20(10)13-4-5-13)16(21)9-22-17-6-3-12(18)8-15(17)19/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeySWRQLXTVQJWXSZ-UHFFFAOYSA-N
XLogP4.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43224802
2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60601831
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16608838
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654383
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 7600448
2-(2,4-difluorophenyl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43224824
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-difluoroanilino)ethanone
CID 110654529
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 17437501
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone (CID 60601868) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone is Cc1cc(C(=O)CSc2ccc(F)cc2F)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone?
The InChIKey is SWRQLXTVQJWXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NOS/c1-10-7-14(11(2)20(10)13-4-5-13)16(21)9-22-17-6-3-12(18)8-15(17)19/h3,6-8,13H,4-5,9H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone has a molecular weight of 321.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,4-difluorophenyl)sulfanylethanone is sourced from PubChem (CID 60601868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).