methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate

C13H12F2N2O3S — CID 114610707

IUPACmethyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccn1CC(F)F
InChIInChI=1S/C13H12F2N2O3S/c1-20-13(19)11-8(4-6-21-11)16-12(18)9-3-2-5-17(9)7-10(14)15/h2-6,10H,7H2,1H3,(H,16,18)
InChIKeyHRORPKKOVPAYIR-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 114610707) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate
PubChem CID114610707
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Namemethyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccn1CC(F)F
InChIInChI=1S/C13H12F2N2O3S/c1-20-13(19)11-8(4-6-21-11)16-12(18)9-3-2-5-17(9)7-10(14)15/h2-6,10H,7H2,1H3,(H,16,18)
InChIKeyHRORPKKOVPAYIR-UHFFFAOYSA-N
XLogP2.85
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609230
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid
CID 114608561
methyl 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]acetate
CID 114610698
N-(2-bromo-5-methylphenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609318
methyl 3-[[2-[(4-fluorophenyl)methoxy]benzoyl]amino]thiophene-2-carboxylate
CID 26704872
N-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609297
N-(4-amino-3-methoxyphenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114610106
methyl 3-[[2-(methylamino)benzoyl]amino]thiophene-2-carboxylate
CID 61376688
N-(5-bromo-2-chlorophenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609241
1-(2,2-difluoroethyl)-N-[4-(hydroxymethyl)phenyl]pyrrole-2-carboxamide
CID 114609610
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408988

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate (CID 114610707) is methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cccn1CC(F)F.
What is the InChIKey of methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is HRORPKKOVPAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-20-13(19)11-8(4-6-21-11)16-12(18)9-3-2-5-17(9)7-10(14)15/h2-6,10H,7H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 314.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 114610707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).