[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate

C22H27NO5S — CID 8535518

IUPAC[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cc1
InChIInChI=1S/C22H27NO5S/c1-5-12-27-16-8-6-15(7-9-16)20(25)28-14-18(24)19-11-10-17(29-19)13-23-21(26)22(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,23,26)
InChIKeyUCECIVUXOZJFFL-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.24
Rot. Bonds9

About [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate

[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate (PubChem CID 8535518) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
PubChem CID8535518
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cc1
InChIInChI=1S/C22H27NO5S/c1-5-12-27-16-8-6-15(7-9-16)20(25)28-14-18(24)19-11-10-17(29-19)13-23-21(26)22(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,23,26)
InChIKeyUCECIVUXOZJFFL-UHFFFAOYSA-N
XLogP4.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate with MolForge

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Related Compounds

5-[[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110305
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8521825
N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035925
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 8522827
[2-(4-acetamidophenyl)-2-oxoethyl] 4-propoxybenzoate
CID 7211682
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842622
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
1-(5-methylthiophen-2-yl)-2-(4-propoxyphenoxy)ethanone
CID 43612371
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 55374067
5-[[[4-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110606

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate?
The IUPAC name of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate (CID 8535518) is [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate.
What is the SMILES notation for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate?
The canonical SMILES for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cc1.
What is the InChIKey of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate?
The InChIKey is UCECIVUXOZJFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-5-12-27-16-8-6-15(7-9-16)20(25)28-14-18(24)19-11-10-17(29-19)13-23-21(26)22(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,23,26).
What are the key properties of [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate?
[2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate has a molecular weight of 417.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2,2-dimethylpropanoylamino)methyl]thiophen-2-yl]-2-oxoethyl] 4-propoxybenzoate is sourced from PubChem (CID 8535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).