ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H22N2O3S2 — CID 4693061

IUPACethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2c[nH]c3ccccc23)sc2c1CCC2
InChIInChI=1S/C21H22N2O3S2/c1-3-26-21(25)18-14-8-6-10-16(14)28-20(18)23-19(24)12(2)27-17-11-22-15-9-5-4-7-13(15)17/h4-5,7,9,11-12,22H,3,6,8,10H2,1-2H3,(H,23,24)
InChIKeyKZYLDBREIZBEII-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.01
Rot. Bonds6

About ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4693061) 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)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4693061
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Nameethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2c[nH]c3ccccc23)sc2c1CCC2
InChIInChI=1S/C21H22N2O3S2/c1-3-26-21(25)18-14-8-6-10-16(14)28-20(18)23-19(24)12(2)27-17-11-22-15-9-5-4-7-13(15)17/h4-5,7,9,11-12,22H,3,6,8,10H2,1-2H3,(H,23,24)
InChIKeyKZYLDBREIZBEII-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4693061) is ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2c[nH]c3ccccc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KZYLDBREIZBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-3-26-21(25)18-14-8-6-10-16(14)28-20(18)23-19(24)12(2)27-17-11-22-15-9-5-4-7-13(15)17/h4-5,7,9,11-12,22H,3,6,8,10H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[2-(1H-indol-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.01, 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)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4693061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).