ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate

C18H19NO4S — CID 30270993

IUPACethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(22)13-5-7-14(8-6-13)19-17(21)11-9-15(20)16-10-4-12(2)24-16/h4-8,10H,3,9,11H2,1-2H3,(H,19,21)
InChIKeyKLKJEPPWACBODK-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.83
Rot. Bonds7

About ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate

ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate (PubChem CID 30270993) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
PubChem CID30270993
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(22)13-5-7-14(8-6-13)19-17(21)11-9-15(20)16-10-4-12(2)24-16/h4-8,10H,3,9,11H2,1-2H3,(H,19,21)
InChIKeyKLKJEPPWACBODK-UHFFFAOYSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
CID 27902597
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 26583308
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7400180
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate (CID 30270993) is ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is KLKJEPPWACBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(22)13-5-7-14(8-6-13)19-17(21)11-9-15(20)16-10-4-12(2)24-16/h4-8,10H,3,9,11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 345.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 30270993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).