(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone

C22H26N3OS+ — CID 7328397

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
SMILESC/C=C\Cn1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc2ccsc21
InChIInChI=1S/C22H25N3OS/c1-2-3-10-25-20(16-19-9-15-27-22(19)25)21(26)24-13-11-23(12-14-24)17-18-7-5-4-6-8-18/h2-9,15-16H,10-14,17H2,1H3/p+1/b3-2-
InChIKeyHXQXCNDGLJSKJC-IHWYPQMZSA-O
MW380.54 g/mol
LogP2.82
Rot. Bonds5

About (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone (PubChem CID 7328397) has the molecular formula C22H26N3OS+ and a molecular weight of 380.54 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
PubChem CID7328397
Molecular FormulaC22H26N3OS+
Molecular Weight380.54 g/mol
Exact Mass380.18
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
SMILESC/C=C\Cn1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc2ccsc21
InChIInChI=1S/C22H25N3OS/c1-2-3-10-25-20(16-19-9-15-27-22(19)25)21(26)24-13-11-23(12-14-24)17-18-7-5-4-6-8-18/h2-9,15-16H,10-14,17H2,1H3/p+1/b3-2-
InChIKeyHXQXCNDGLJSKJC-IHWYPQMZSA-O
XLogP2.82
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[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
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 7288350
(4-ethylpiperazin-4-ium-1-yl)-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
CID 7261312
[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42797356
(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
CID 7437557
1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 42797354
morpholin-4-yl-[6-(3-phenylpropyl)thieno[2,3-b]pyrrol-5-yl]methanone
CID 7231189
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methanone
CID 42797496
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 4133383
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone (CID 7328397) is (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone is C/C=C\Cn1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc2ccsc21.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone?
The InChIKey is HXQXCNDGLJSKJC-IHWYPQMZSA-O. The full InChI is InChI=1S/C22H25N3OS/c1-2-3-10-25-20(16-19-9-15-27-22(19)25)21(26)24-13-11-23(12-14-24)17-18-7-5-4-6-8-18/h2-9,15-16H,10-14,17H2,1H3/p+1/b3-2-.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone has a molecular weight of 380.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 7328397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).