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

C24H22N2O4S — CID 1281939

IUPACethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)sc2c1CCCC2
InChIInChI=1S/C24H22N2O4S/c1-2-30-24(29)21-15-9-3-4-12-18(15)31-22(21)25-19(27)13-26-17-11-6-8-14-7-5-10-16(20(14)17)23(26)28/h5-8,10-11H,2-4,9,12-13H2,1H3,(H,25,27)
InChIKeyUHSSFKDWJTWENQ-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.56
Rot. Bonds5

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

ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1281939) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1281939
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)sc2c1CCCC2
InChIInChI=1S/C24H22N2O4S/c1-2-30-24(29)21-15-9-3-4-12-18(15)31-22(21)25-19(27)13-26-17-11-6-8-14-7-5-10-16(20(14)17)23(26)28/h5-8,10-11H,2-4,9,12-13H2,1H3,(H,25,27)
InChIKeyUHSSFKDWJTWENQ-UHFFFAOYSA-N
XLogP4.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1281939) is ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UHSSFKDWJTWENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-2-30-24(29)21-15-9-3-4-12-18(15)31-22(21)25-19(27)13-26-17-11-6-8-14-7-5-10-16(20(14)17)23(26)28/h5-8,10-11H,2-4,9,12-13H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1281939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).