methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate

C15H13F2NO3S — CID 39103564

IUPACmethyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C15H13F2NO3S/c1-21-15(20)12-5-7-14(22-12)18-13(19)6-3-9-2-4-10(16)11(17)8-9/h2,4-5,7-8H,3,6H2,1H3,(H,18,19)
InChIKeyKNBRODNDACEGEU-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.38
Rot. Bonds5

About methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate

methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate (PubChem CID 39103564) has the molecular formula C15H13F2NO3S and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate
PubChem CID39103564
Molecular FormulaC15H13F2NO3S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Namemethyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C15H13F2NO3S/c1-21-15(20)12-5-7-14(22-12)18-13(19)6-3-9-2-4-10(16)11(17)8-9/h2,4-5,7-8H,3,6H2,1H3,(H,18,19)
InChIKeyKNBRODNDACEGEU-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate (CID 39103564) is methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)CCc2ccc(F)c(F)c2)s1.
What is the InChIKey of methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate?
The InChIKey is KNBRODNDACEGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3S/c1-21-15(20)12-5-7-14(22-12)18-13(19)6-3-9-2-4-10(16)11(17)8-9/h2,4-5,7-8H,3,6H2,1H3,(H,18,19).
What are the key properties of methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate?
methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(3,4-difluorophenyl)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 39103564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).