ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C10H13F2NO2S — CID 141457030

IUPACethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(SC(F)F)c1C
InChIInChI=1S/C10H13F2NO2S/c1-4-15-9(14)7-5(2)8(13-6(7)3)16-10(11)12/h10,13H,4H2,1-3H3
InChIKeyKCGQNVRKAYEMOH-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.12
Rot. Bonds4

About ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 141457030) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID141457030
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Nameethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(SC(F)F)c1C
InChIInChI=1S/C10H13F2NO2S/c1-4-15-9(14)7-5(2)8(13-6(7)3)16-10(11)12/h10,13H,4H2,1-3H3
InChIKeyKCGQNVRKAYEMOH-UHFFFAOYSA-N
XLogP3.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 141457030) is ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(SC(F)F)c1C.
What is the InChIKey of ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KCGQNVRKAYEMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c1-4-15-9(14)7-5(2)8(13-6(7)3)16-10(11)12/h10,13H,4H2,1-3H3.
What are the key properties of ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 141457030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).