methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate

C14H13F2NO2S — CID 62091574

IUPACmethyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)c2ccsc2)c(F)cc1F
InChIInChI=1S/C14H13F2NO2S/c1-8(9-3-4-20-7-9)17-13-5-10(14(18)19-2)11(15)6-12(13)16/h3-8,17H,1-2H3
InChIKeyPRXDFSFHSBWCGB-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.99
Rot. Bonds4

About methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate

methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate (PubChem CID 62091574) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
PubChem CID62091574
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Namemethyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)c2ccsc2)c(F)cc1F
InChIInChI=1S/C14H13F2NO2S/c1-8(9-3-4-20-7-9)17-13-5-10(14(18)19-2)11(15)6-12(13)16/h3-8,17H,1-2H3
InChIKeyPRXDFSFHSBWCGB-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-fluoro-2-(1-thiophen-3-ylethylamino)benzoate
CID 62090334
methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate
CID 107354164
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
CID 62090505
5-bromo-2-fluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62091558
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
2,4-difluoro-5-[1-(4-hydroxyphenyl)ethylamino]benzamide
CID 43673790
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
2,3-difluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62089841
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024993
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate (CID 62091574) is methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate is COC(=O)c1cc(NC(C)c2ccsc2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate?
The InChIKey is PRXDFSFHSBWCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-8(9-3-4-20-7-9)17-13-5-10(14(18)19-2)11(15)6-12(13)16/h3-8,17H,1-2H3.
What are the key properties of methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate?
methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate has a molecular weight of 297.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate is sourced from PubChem (CID 62091574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).