[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone

C21H23N3O3S — CID 42797356

IUPAC[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESC/C=C\Cn1c(C(=O)N2CCN(C(=O)c3ccco3)C(C)C2)cc2ccsc21
InChIInChI=1S/C21H23N3O3S/c1-3-4-8-24-17(13-16-7-12-28-21(16)24)19(25)22-9-10-23(15(2)14-22)20(26)18-6-5-11-27-18/h3-7,11-13,15H,8-10,14H2,1-2H3/b4-3-
InChIKeyVALQZJAMTVWDML-ARJAWSKDSA-N
MW397.50 g/mol
LogP3.86
Rot. Bonds4

About [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone

[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 42797356) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
PubChem CID42797356
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
SMILESC/C=C\Cn1c(C(=O)N2CCN(C(=O)c3ccco3)C(C)C2)cc2ccsc21
InChIInChI=1S/C21H23N3O3S/c1-3-4-8-24-17(13-16-7-12-28-21(16)24)19(25)22-9-10-23(15(2)14-22)20(26)18-6-5-11-27-18/h3-7,11-13,15H,8-10,14H2,1-2H3/b4-3-
InChIKeyVALQZJAMTVWDML-ARJAWSKDSA-N
XLogP3.86
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 42797354
[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)-[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
3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 42797352
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
CID 7416283
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117059
(4-fluorophenyl)-[(2R)-2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116958
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone (CID 42797356) is [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone is C/C=C\Cn1c(C(=O)N2CCN(C(=O)c3ccco3)C(C)C2)cc2ccsc21.
What is the InChIKey of [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is VALQZJAMTVWDML-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-4-8-24-17(13-16-7-12-28-21(16)24)19(25)22-9-10-23(15(2)14-22)20(26)18-6-5-11-27-18/h3-7,11-13,15H,8-10,14H2,1-2H3/b4-3-.
What are the key properties of [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 397.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42797356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).