ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate

C14H16N2O3S — CID 119281383

IUPACethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCN)ccc2s1
InChIInChI=1S/C14H16N2O3S/c1-2-19-14(18)12-8-9-7-10(3-4-11(9)20-12)16-13(17)5-6-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyDKLRCSRCXXCRSL-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.37
Rot. Bonds5

About ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate

ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 119281383) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
PubChem CID119281383
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCN)ccc2s1
InChIInChI=1S/C14H16N2O3S/c1-2-19-14(18)12-8-9-7-10(3-4-11(9)20-12)16-13(17)5-6-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyDKLRCSRCXXCRSL-UHFFFAOYSA-N
XLogP2.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46404272
ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 55637978
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
ethyl 5-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 55624959
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 55851736
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate (CID 119281383) is ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CCN)ccc2s1.
What is the InChIKey of ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is DKLRCSRCXXCRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-19-14(18)12-8-9-7-10(3-4-11(9)20-12)16-13(17)5-6-15/h3-4,7-8H,2,5-6,15H2,1H3,(H,16,17).
What are the key properties of ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate?
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 119281383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).