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

C21H20N2O4S — CID 5121502

IUPACethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-27-21(26)17-13-8-4-6-10-16(13)28-20(17)23-19(25)18(24)14-11-22-15-9-5-3-7-12(14)15/h3,5,7,9,11,22H,2,4,6,8,10H2,1H3,(H,23,25)
InChIKeyGFHSHQSRGBBJHC-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.11
Rot. Bonds5

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

ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5121502) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5121502
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C21H20N2O4S/c1-2-27-21(26)17-13-8-4-6-10-16(13)28-20(17)23-19(25)18(24)14-11-22-15-9-5-3-7-12(14)15/h3,5,7,9,11,22H,2,4,6,8,10H2,1H3,(H,23,25)
InChIKeyGFHSHQSRGBBJHC-UHFFFAOYSA-N
XLogP4.11
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5121502) is ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(=O)c2c[nH]c3ccccc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GFHSHQSRGBBJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-27-21(26)17-13-8-4-6-10-16(13)28-20(17)23-19(25)18(24)14-11-22-15-9-5-3-7-12(14)15/h3,5,7,9,11,22H,2,4,6,8,10H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5121502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).