[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C14H12F2N2O3S — CID 8543856

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H12F2N2O3S/c15-14(16)22-10-5-3-9(4-6-10)18-12(19)8-21-13(20)11-2-1-7-17-11/h1-7,14,17H,8H2,(H,18,19)
InChIKeyYFOHKCRGWDQUOP-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.12
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8543856) has the molecular formula C14H12F2N2O3S and a molecular weight of 326.32 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8543856
Molecular FormulaC14H12F2N2O3S
Molecular Weight326.32 g/mol
Exact Mass326.05
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H12F2N2O3S/c15-14(16)22-10-5-3-9(4-6-10)18-12(19)8-21-13(20)11-2-1-7-17-11/h1-7,14,17H,8H2,(H,18,19)
InChIKeyYFOHKCRGWDQUOP-UHFFFAOYSA-N
XLogP3.12
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2354784
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544060
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 2326558
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4009733
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7915098
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841536
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998781
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718334

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8543856) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(COC(=O)c1ccc[nH]1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is YFOHKCRGWDQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3S/c15-14(16)22-10-5-3-9(4-6-10)18-12(19)8-21-13(20)11-2-1-7-17-11/h1-7,14,17H,8H2,(H,18,19).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8543856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).