2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone

C21H23N3O2S — CID 655647

IUPAC2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone
SMILESCCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O2S/c1-2-22-9-11-23(12-10-22)21(26)18-14-20-17(8-13-27-20)24(18)15-19(25)16-6-4-3-5-7-16/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyAYGOEFTZPDIWFZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.36
Rot. Bonds5

About 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone

2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone (PubChem CID 655647) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone
PubChem CID655647
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone
SMILESCCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23N3O2S/c1-2-22-9-11-23(12-10-22)21(26)18-14-20-17(8-13-27-20)24(18)15-19(25)16-6-4-3-5-7-16/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyAYGOEFTZPDIWFZ-UHFFFAOYSA-N
XLogP3.36
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
The IUPAC name of 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone (CID 655647) is 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone is CCN1CCN(C(=O)c2cc3sccc3n2CC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
The InChIKey is AYGOEFTZPDIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-22-9-11-23(12-10-22)21(26)18-14-20-17(8-13-27-20)24(18)15-19(25)16-6-4-3-5-7-16/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone?
2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone has a molecular weight of 381.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylpiperazine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]-1-phenylethanone is sourced from PubChem (CID 655647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).