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

C24H28N3OS+ — CID 7350051

IUPAC[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
SMILESC/C=C\Cn1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2ccsc21
InChIInChI=1S/C24H27N3OS/c1-2-3-13-27-22(19-21-11-18-29-24(21)27)23(28)26-16-14-25(15-17-26)12-7-10-20-8-5-4-6-9-20/h2-11,18-19H,12-17H2,1H3/p+1/b3-2-,10-7+
InChIKeySXSZFXDHSXLDPO-FIGGESLUSA-O
MW406.58 g/mol
LogP3.33
Rot. Bonds6

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

[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7350051) has the molecular formula C24H28N3OS+ and a molecular weight of 406.58 g/mol. Its IUPAC name is [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
PubChem CID7350051
Molecular FormulaC24H28N3OS+
Molecular Weight406.58 g/mol
Exact Mass406.19
IUPAC Name[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
SMILESC/C=C\Cn1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2ccsc21
InChIInChI=1S/C24H27N3OS/c1-2-3-13-27-22(19-21-11-18-29-24(21)27)23(28)26-16-14-25(15-17-26)12-7-10-20-8-5-4-6-9-20/h2-11,18-19H,12-17H2,1H3/p+1/b3-2-,10-7+
InChIKeySXSZFXDHSXLDPO-FIGGESLUSA-O
XLogP3.33
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
CID 7328397
[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
1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 42797354
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 42797356
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methanone
CID 42797496
(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 2095198
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8803553
(1-ethylindol-2-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76867455

Frequently Asked Questions

What is the IUPAC name of [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of [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) is [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is C/C=C\Cn1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2ccsc21.
What is the InChIKey of [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is SXSZFXDHSXLDPO-FIGGESLUSA-O. The full InChI is InChI=1S/C24H27N3OS/c1-2-3-13-27-22(19-21-11-18-29-24(21)27)23(28)26-16-14-25(15-17-26)12-7-10-20-8-5-4-6-9-20/h2-11,18-19H,12-17H2,1H3/p+1/b3-2-,10-7+.
What are the key properties of [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone?
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 406.58 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7350051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).