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

C20H20N2O3S2 — CID 4178118

IUPACethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2
InChIInChI=1S/C20H20N2O3S2/c1-2-25-20(24)18-13-7-5-9-15(13)27-19(18)22-17(23)11-26-16-10-21-14-8-4-3-6-12(14)16/h3-4,6,8,10,21H,2,5,7,9,11H2,1H3,(H,22,23)
InChIKeyVDWRTTIMCCNXSI-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4178118) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4178118
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Nameethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2
InChIInChI=1S/C20H20N2O3S2/c1-2-25-20(24)18-13-7-5-9-15(13)27-19(18)22-17(23)11-26-16-10-21-14-8-4-3-6-12(14)16/h3-4,6,8,10,21H,2,5,7,9,11H2,1H3,(H,22,23)
InChIKeyVDWRTTIMCCNXSI-UHFFFAOYSA-N
XLogP4.63
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4178118) is ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2c[nH]c3ccccc23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VDWRTTIMCCNXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-2-25-20(24)18-13-7-5-9-15(13)27-19(18)22-17(23)11-26-16-10-21-14-8-4-3-6-12(14)16/h3-4,6,8,10,21H,2,5,7,9,11H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(1H-indol-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 4.63, 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]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4178118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).