ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate

C21H18F2N2O4S — CID 46404272

IUPACethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCNC(=O)c3ccc(F)cc3F)ccc2s1
InChIInChI=1S/C21H18F2N2O4S/c1-2-29-21(28)18-10-12-9-14(4-6-17(12)30-18)25-19(26)7-8-24-20(27)15-5-3-13(22)11-16(15)23/h3-6,9-11H,2,7-8H2,1H3,(H,24,27)(H,25,26)
InChIKeyNJGYCQQTZCAYPH-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.11
Rot. Bonds7

About ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate

ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 46404272) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID46404272
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Nameethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)CCNC(=O)c3ccc(F)cc3F)ccc2s1
InChIInChI=1S/C21H18F2N2O4S/c1-2-29-21(28)18-10-12-9-14(4-6-17(12)30-18)25-19(26)7-8-24-20(27)15-5-3-13(22)11-16(15)23/h3-6,9-11H,2,7-8H2,1H3,(H,24,27)(H,25,26)
InChIKeyNJGYCQQTZCAYPH-UHFFFAOYSA-N
XLogP4.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.11
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-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
CID 30493006
N-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]-2,4-difluorobenzamide
CID 30489420
ethyl 5-[3-[[(E)-2-phenylethenyl]sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 55637978
N-[3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 42185868
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30315978
N-[3-[[6-(diethylamino)-3-pyridinyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55784346
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]thiophene-2-carboxylate
CID 30670553
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate (CID 46404272) is ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)CCNC(=O)c3ccc(F)cc3F)ccc2s1.
What is the InChIKey of ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is NJGYCQQTZCAYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-2-29-21(28)18-10-12-9-14(4-6-17(12)30-18)25-19(26)7-8-24-20(27)15-5-3-13(22)11-16(15)23/h3-6,9-11H,2,7-8H2,1H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate?
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 432.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46404272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).