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

C21H22N2O3S2 — CID 4095436

IUPACethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C21H22N2O3S2/c1-2-26-21(25)19-14-8-4-6-10-16(14)28-20(19)23-18(24)12-27-17-11-22-15-9-5-3-7-13(15)17/h3,5,7,9,11,22H,2,4,6,8,10,12H2,1H3,(H,23,24)
InChIKeyAZYGNQWUBKNZLM-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.02
Rot. Bonds6

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

ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4095436) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4095436
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Nameethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCCC2
InChIInChI=1S/C21H22N2O3S2/c1-2-26-21(25)19-14-8-4-6-10-16(14)28-20(19)23-18(24)12-27-17-11-22-15-9-5-3-7-13(15)17/h3,5,7,9,11,22H,2,4,6,8,10,12H2,1H3,(H,23,24)
InChIKeyAZYGNQWUBKNZLM-UHFFFAOYSA-N
XLogP5.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(1H-indol-3-ylsulfanyl)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-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4095436) is ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AZYGNQWUBKNZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-2-26-21(25)19-14-8-4-6-10-16(14)28-20(19)23-18(24)12-27-17-11-22-15-9-5-3-7-13(15)17/h3,5,7,9,11,22H,2,4,6,8,10,12H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.02, 6 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-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4095436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).