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

C17H17F2NO3S — CID 8837195

IUPACethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3S/c1-4-23-17(22)16-10(3)20-9(2)15(16)13(21)8-24-14-6-5-11(18)7-12(14)19/h5-7,20H,4,8H2,1-3H3
InChIKeySKLPPILJIPOHLJ-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.06
Rot. Bonds6

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

ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8837195) has the molecular formula C17H17F2NO3S and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8837195
Molecular FormulaC17H17F2NO3S
Molecular Weight353.39 g/mol
Exact Mass353.09
IUPAC Nameethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO3S/c1-4-23-17(22)16-10(3)20-9(2)15(16)13(21)8-24-14-6-5-11(18)7-12(14)19/h5-7,20H,4,8H2,1-3H3
InChIKeySKLPPILJIPOHLJ-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 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8837200
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16603765
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
ethyl 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 51205234
ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7555292
2-(2,4-difluorophenyl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43224824
ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643729
ethyl 4-[2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2431070
ethyl 2,5-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7558312
2-(2,4-difluorophenyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 43226491
ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2128810

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 8837195) is ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SKLPPILJIPOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3S/c1-4-23-17(22)16-10(3)20-9(2)15(16)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 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-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 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8837195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).