[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate

C19H21NO7S — CID 8514669

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1OC
InChIInChI=1S/C19H21NO7S/c1-11(21)20-9-12-5-6-18(28-12)14(22)10-27-19(23)13-7-16(25-3)17(26-4)8-15(13)24-2/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyJUSMBAXZHWECAW-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.45
Rot. Bonds9

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 8514669) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID8514669
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1OC
InChIInChI=1S/C19H21NO7S/c1-11(21)20-9-12-5-6-18(28-12)14(22)10-27-19(23)13-7-16(25-3)17(26-4)8-15(13)24-2/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyJUSMBAXZHWECAW-UHFFFAOYSA-N
XLogP2.45
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374067
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33096670
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 31982134
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8520271
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30973767
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 43028216
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 8522827
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55448931
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670

Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 8514669) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1OC.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is JUSMBAXZHWECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-11(21)20-9-12-5-6-18(28-12)14(22)10-27-19(23)13-7-16(25-3)17(26-4)8-15(13)24-2/h5-8H,9-10H2,1-4H3,(H,20,21).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 407.44 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 8514669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).