methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate

C18H19NO5S — CID 8654333

IUPACmethyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCc2ccsc2)c1
InChIInChI=1S/C18H19NO5S/c1-12-3-5-14(18(22)23-2)9-15(12)19-16(20)10-24-17(21)6-4-13-7-8-25-11-13/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,19,20)
InChIKeyOAHANXOFIKGDNO-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.96
Rot. Bonds7

About methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate

methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate (PubChem CID 8654333) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
PubChem CID8654333
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)CCc2ccsc2)c1
InChIInChI=1S/C18H19NO5S/c1-12-3-5-14(18(22)23-2)9-15(12)19-16(20)10-24-17(21)6-4-13-7-8-25-11-13/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,19,20)
InChIKeyOAHANXOFIKGDNO-UHFFFAOYSA-N
XLogP2.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610928
dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2338009
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
CID 39952261
[2-(4-acetamidoanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611109
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631061
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610869
ethyl 2-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8611343

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate (CID 8654333) is methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)CCc2ccsc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate?
The InChIKey is OAHANXOFIKGDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-3-5-14(18(22)23-2)9-15(12)19-16(20)10-24-17(21)6-4-13-7-8-25-11-13/h3,5,7-9,11H,4,6,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate is sourced from PubChem (CID 8654333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).