ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H19N3O2S — CID 118712842

IUPACethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(-c3ccccc3)cc3nccnc32)sc2c1CCC2
InChIInChI=1S/C22H19N3O2S/c1-2-27-22(26)19-15-9-6-10-18(15)28-21(19)25-17(14-7-4-3-5-8-14)13-16-20(25)24-12-11-23-16/h3-5,7-8,11-13H,2,6,9-10H2,1H3
InChIKeyTXNYNYNPDCWALI-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.81
Rot. Bonds4

About ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 118712842) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID118712842
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Nameethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-n2c(-c3ccccc3)cc3nccnc32)sc2c1CCC2
InChIInChI=1S/C22H19N3O2S/c1-2-27-22(26)19-15-9-6-10-18(15)28-21(19)25-17(14-7-4-3-5-8-14)13-16-20(25)24-12-11-23-16/h3-5,7-8,11-13H,2,6,9-10H2,1H3
InChIKeyTXNYNYNPDCWALI-UHFFFAOYSA-N
XLogP4.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 118712842) is ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(-n2c(-c3ccccc3)cc3nccnc32)sc2c1CCC2.
What is the InChIKey of ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is TXNYNYNPDCWALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-27-22(26)19-15-9-6-10-18(15)28-21(19)25-17(14-7-4-3-5-8-14)13-16-20(25)24-12-11-23-16/h3-5,7-8,11-13H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-phenylpyrrolo[2,3-b]pyrazin-5-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 118712842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).