ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H26N4O4S — CID 16835945

IUPACethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(-c3nnc(CC)o3)cc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C25H26N4O4S/c1-3-21-27-28-23(33-21)18-13-15-9-5-7-11-17(15)29(18)14-20(30)26-24-22(25(31)32-4-2)16-10-6-8-12-19(16)34-24/h5,7,9,11,13H,3-4,6,8,10,12,14H2,1-2H3,(H,26,30)
InChIKeyPKLRDSXRQOKIQL-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.01
Rot. Bonds7

About ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16835945) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16835945
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Nameethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(-c3nnc(CC)o3)cc3ccccc32)sc2c1CCCC2
InChIInChI=1S/C25H26N4O4S/c1-3-21-27-28-23(33-21)18-13-15-9-5-7-11-17(15)29(18)14-20(30)26-24-22(25(31)32-4-2)16-10-6-8-12-19(16)34-24/h5,7,9,11,13H,3-4,6,8,10,12,14H2,1-2H3,(H,26,30)
InChIKeyPKLRDSXRQOKIQL-UHFFFAOYSA-N
XLogP5.01
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16835945) is ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(-c3nnc(CC)o3)cc3ccccc32)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PKLRDSXRQOKIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-3-21-27-28-23(33-21)18-13-15-9-5-7-11-17(15)29(18)14-20(30)26-24-22(25(31)32-4-2)16-10-6-8-12-19(16)34-24/h5,7,9,11,13H,3-4,6,8,10,12,14H2,1-2H3,(H,26,30).
What are the key properties of ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16835945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).