[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

C21H19FN2O5S — CID 55521763

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S/c1-13-10-17(23-20(26)16-4-3-9-28-16)30-19(13)21(27)29-12-18(25)24(2)11-14-5-7-15(22)8-6-14/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyUXTMEDREDATRQI-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.86
Rot. Bonds7

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 55521763) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID55521763
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S/c1-13-10-17(23-20(26)16-4-3-9-28-16)30-19(13)21(27)29-12-18(25)24(2)11-14-5-7-15(22)8-6-14/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyUXTMEDREDATRQI-UHFFFAOYSA-N
XLogP3.86
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-fluorophenyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 17491245
[2-oxo-2-(prop-2-enylamino)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 17404648
N-[3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46474685
[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 43051168
N-[4-methyl-5-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 31850637
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 38374216
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 46679594
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55491378
N-[4-methyl-5-[methyl(3,3,3-trifluoropropyl)carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 86833515
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55490863
N-[5-[(2-bromophenyl)methyl-methylcarbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 38044186
(4-aminoquinazolin-2-yl)methyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 35783708

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (CID 55521763) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is UXTMEDREDATRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-13-10-17(23-20(26)16-4-3-9-28-16)30-19(13)21(27)29-12-18(25)24(2)11-14-5-7-15(22)8-6-14/h3-10H,11-12H2,1-2H3,(H,23,26).
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55521763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).