(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone

C22H28N3OS+ — CID 7261312

IUPAC(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-2-23-12-14-24(15-13-23)21(26)20-17-19-10-16-27-22(19)25(20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,16-17H,2,6,9,11-15H2,1H3/p+1
InChIKeyKKKAJSMIKHVXBE-UHFFFAOYSA-O
MW382.55 g/mol
LogP2.70
Rot. Bonds6

About (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone

(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone (PubChem CID 7261312) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
PubChem CID7261312
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CC1
InChIInChI=1S/C22H27N3OS/c1-2-23-12-14-24(15-13-23)21(26)20-17-19-10-16-27-22(19)25(20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,16-17H,2,6,9,11-15H2,1H3/p+1
InChIKeyKKKAJSMIKHVXBE-UHFFFAOYSA-O
XLogP2.70
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone with MolForge

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Related Compounds

morpholin-4-yl-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
CID 7231189
(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
CID 7328397
6-(3-phenylpropyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)thieno[2,3-b]pyrrole-5-carboxamide
CID 7215375
(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117173
(2S)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
CID 93117172
6-(3-phenylpropyl)-N-(2-pyrrolidin-1-ylethyl)thieno[2,3-b]pyrrole-5-carboxamide
CID 7215376
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7350051
2-methyl-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42797434
(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
CID 7437557
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153
methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024504
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 7288350

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone (CID 7261312) is (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone is CC[NH+]1CCN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone?
The InChIKey is KKKAJSMIKHVXBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-2-23-12-14-24(15-13-23)21(26)20-17-19-10-16-27-22(19)25(20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,16-17H,2,6,9,11-15H2,1H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone?
(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone has a molecular weight of 382.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 7261312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).