[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

C22H21NO6S — CID 46645247

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2ccc(COc3ccccc3)o2)s1
InChIInChI=1S/C22H21NO6S/c1-14(21(25)20-11-9-18(30-20)12-23-15(2)24)28-22(26)19-10-8-17(29-19)13-27-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24)
InChIKeyUCBCUBGFQXQDIA-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.98
Rot. Bonds9

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 46645247) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID46645247
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2ccc(COc3ccccc3)o2)s1
InChIInChI=1S/C22H21NO6S/c1-14(21(25)20-11-9-18(30-20)12-23-15(2)24)28-22(26)19-10-8-17(29-19)13-27-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24)
InChIKeyUCBCUBGFQXQDIA-UHFFFAOYSA-N
XLogP3.98
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7892988
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468756
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893043
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 55419449
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893045
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 46644464
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857948
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519015
N-[(4-fluorophenyl)methyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 7975174
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519018

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (CID 46645247) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is CC(=O)NCc1ccc(C(=O)C(C)OC(=O)c2ccc(COc3ccccc3)o2)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is UCBCUBGFQXQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-14(21(25)20-11-9-18(30-20)12-23-15(2)24)28-22(26)19-10-8-17(29-19)13-27-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,23,24).
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 46645247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).