[4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone

C26H29N3O2S — CID 4188080

IUPAC[4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCC=CCn1c(C(=O)N2CCN(C(=O)C3CC3c3ccccc3)C(C)C2)cc2ccsc21
InChIInChI=1S/C26H29N3O2S/c1-3-4-11-29-23(15-20-10-14-32-26(20)29)25(31)27-12-13-28(18(2)17-27)24(30)22-16-21(22)19-8-6-5-7-9-19/h3-10,14-15,18,21-22H,11-13,16-17H2,1-2H3
InChIKeyQSQXZVARDGAMSY-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.76
Rot. Bonds5

About [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone

[4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone (PubChem CID 4188080) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone
PubChem CID4188080
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name[4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCC=CCn1c(C(=O)N2CCN(C(=O)C3CC3c3ccccc3)C(C)C2)cc2ccsc21
InChIInChI=1S/C26H29N3O2S/c1-3-4-11-29-23(15-20-10-14-32-26(20)29)25(31)27-12-13-28(18(2)17-27)24(30)22-16-21(22)19-8-6-5-7-9-19/h3-10,14-15,18,21-22H,11-13,16-17H2,1-2H3
InChIKeyQSQXZVARDGAMSY-UHFFFAOYSA-N
XLogP4.76
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The IUPAC name of [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone (CID 4188080) is [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The canonical SMILES for [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone is CC=CCn1c(C(=O)N2CCN(C(=O)C3CC3c3ccccc3)C(C)C2)cc2ccsc21.
What is the InChIKey of [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The InChIKey is QSQXZVARDGAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-3-4-11-29-23(15-20-10-14-32-26(20)29)25(31)27-12-13-28(18(2)17-27)24(30)22-16-21(22)19-8-6-5-7-9-19/h3-10,14-15,18,21-22H,11-13,16-17H2,1-2H3.
What are the key properties of [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone?
[4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone has a molecular weight of 447.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-but-2-enylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 4188080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).