ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H17F2NO3S — CID 8837200

IUPACethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2F)c1C
InChIInChI=1S/C17H17F2NO3S/c1-4-23-17(22)15-9(2)16(20-10(15)3)13(21)8-24-14-6-5-11(18)7-12(14)19/h5-7,20H,4,8H2,1-3H3
InChIKeyYKNKZEAUQUXUKL-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.06
Rot. Bonds6

About ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8837200) has the molecular formula C17H17F2NO3S and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8837200
Molecular FormulaC17H17F2NO3S
Molecular Weight353.39 g/mol
Exact Mass353.09
IUPAC Nameethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2F)c1C
InChIInChI=1S/C17H17F2NO3S/c1-4-23-17(22)15-9(2)16(20-10(15)3)13(21)8-24-14-6-5-11(18)7-12(14)19/h5-7,20H,4,8H2,1-3H3
InChIKeyYKNKZEAUQUXUKL-UHFFFAOYSA-N
XLogP4.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195
ethyl 5-[2-(4-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 5-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24524485
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
4-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4014912
ethyl 5-[2-(benzhydrylamino)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971240
ethyl 5-[(2R)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8764271
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
ethyl 5-[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3285343

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8837200) is ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2F)c1C.
What is the InChIKey of ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is YKNKZEAUQUXUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3S/c1-4-23-17(22)15-9(2)16(20-10(15)3)13(21)8-24-14-6-5-11(18)7-12(14)19/h5-7,20H,4,8H2,1-3H3.
What are the key properties of ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8837200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).