ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C23H22N2O3S — CID 2816851

IUPACethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCc2ccccc21
InChIInChI=1S/C23H22N2O3S/c1-2-28-23(27)18-14-20(17-9-4-3-5-10-17)29-22(18)24-21(26)15-25-13-12-16-8-6-7-11-19(16)25/h3-11,14H,2,12-13,15H2,1H3,(H,24,26)
InChIKeyVKNCGPPIGJAVBH-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.59
Rot. Bonds6

About ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2816851) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2816851
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCc2ccccc21
InChIInChI=1S/C23H22N2O3S/c1-2-28-23(27)18-14-20(17-9-4-3-5-10-17)29-22(18)24-21(26)15-25-13-12-16-8-6-7-11-19(16)25/h3-11,14H,2,12-13,15H2,1H3,(H,24,26)
InChIKeyVKNCGPPIGJAVBH-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2654361
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
methyl 2-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 22200086
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3280591
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2477496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2816851) is ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCc2ccccc21.
What is the InChIKey of ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VKNCGPPIGJAVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-2-28-23(27)18-14-20(17-9-4-3-5-10-17)29-22(18)24-21(26)15-25-13-12-16-8-6-7-11-19(16)25/h3-11,14H,2,12-13,15H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2816851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).