ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate

C22H22N2O4S — CID 46424949

IUPACethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCNC(=O)Cc3ccccc3)ccc2s1
InChIInChI=1S/C22H22N2O4S/c1-2-28-22(27)19-14-16-13-17(8-9-18(16)29-19)24-20(25)10-11-23-21(26)12-15-6-4-3-5-7-15/h3-9,13-14H,2,10-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyLUTMSFYOUXPXLZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.77
Rot. Bonds8

About ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 46424949) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID46424949
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Nameethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCNC(=O)Cc3ccccc3)ccc2s1
InChIInChI=1S/C22H22N2O4S/c1-2-28-22(27)19-14-16-13-17(8-9-18(16)29-19)24-20(25)10-11-23-21(26)12-15-6-4-3-5-7-15/h3-9,13-14H,2,10-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyLUTMSFYOUXPXLZ-UHFFFAOYSA-N
XLogP3.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
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-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
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
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
N-(2,3-dihydro-1H-inden-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18135257

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate (CID 46424949) is ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CCNC(=O)Cc3ccccc3)ccc2s1.
What is the InChIKey of ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is LUTMSFYOUXPXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-28-22(27)19-14-16-13-17(8-9-18(16)29-19)24-20(25)10-11-23-21(26)12-15-6-4-3-5-7-15/h3-9,13-14H,2,10-12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46424949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).