[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C22H25NO7S — CID 55448619

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OC(C)C(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C22H25NO7S/c1-13(22(26)20-8-7-16(31-20)12-23-14(2)24)30-21(25)9-6-15-10-18(28-4)19(29-5)11-17(15)27-3/h6-11,13H,12H2,1-5H3,(H,23,24)/b9-6+
InChIKeyXSPWVJCFRHFKFG-RMKNXTFCSA-N
MW447.51 g/mol
LogP3.24
Rot. Bonds10

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 55448619) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID55448619
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OC(C)C(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C22H25NO7S/c1-13(22(26)20-8-7-16(31-20)12-23-14(2)24)30-21(25)9-6-15-10-18(28-4)19(29-5)11-17(15)27-3/h6-11,13H,12H2,1-5H3,(H,23,24)/b9-6+
InChIKeyXSPWVJCFRHFKFG-RMKNXTFCSA-N
XLogP3.24
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 46644651
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953986
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46603136
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953984
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374067
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55448764
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953936
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42983781
5-(acetamidomethyl)-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 86851976
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55448403
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55449881

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 55448619) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OC(C)C(=O)c1ccc(CNC(C)=O)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is XSPWVJCFRHFKFG-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-13(22(26)20-8-7-16(31-20)12-23-14(2)24)30-21(25)9-6-15-10-18(28-4)19(29-5)11-17(15)27-3/h6-11,13H,12H2,1-5H3,(H,23,24)/b9-6+.
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 447.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55448619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).