methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate

C14H14F2N2O2S — CID 79413122

IUPACmethyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccccc2SC(F)F)[nH]1
InChIInChI=1S/C14H14F2N2O2S/c1-20-13(19)11-7-6-9(18-11)8-17-10-4-2-3-5-12(10)21-14(15)16/h2-7,14,17-18H,8H2,1H3
InChIKeySVDPCLXIAFFDPQ-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79413122) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79413122
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namemethyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccccc2SC(F)F)[nH]1
InChIInChI=1S/C14H14F2N2O2S/c1-20-13(19)11-7-6-9(18-11)8-17-10-4-2-3-5-12(10)21-14(15)16/h2-7,14,17-18H,8H2,1H3
InChIKeySVDPCLXIAFFDPQ-UHFFFAOYSA-N
XLogP3.73
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415520
methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416118
methyl 5-[[4-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79413140
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103232605
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
methyl 5-[(3-methoxy-2,4-dimethylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406150
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 29271826
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79413142

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate (CID 79413122) is methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccccc2SC(F)F)[nH]1.
What is the InChIKey of methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SVDPCLXIAFFDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-20-13(19)11-7-6-9(18-11)8-17-10-4-2-3-5-12(10)21-14(15)16/h2-7,14,17-18H,8H2,1H3.
What are the key properties of methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79413122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).