[4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

C23H21N3O3S — CID 653524

IUPAC[4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C23H21N3O3S/c27-22(24-9-11-25(12-10-24)23(28)20-7-4-13-29-20)19-15-21-18(8-14-30-21)26(19)16-17-5-2-1-3-6-17/h1-8,13-15H,9-12,16H2
InChIKeyGQFUAFLVUMICER-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.94
Rot. Bonds4

About [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 653524) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID653524
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1
InChIInChI=1S/C23H21N3O3S/c27-22(24-9-11-25(12-10-24)23(28)20-7-4-13-29-20)19-15-21-18(8-14-30-21)26(19)16-17-5-2-1-3-6-17/h1-8,13-15H,9-12,16H2
InChIKeyGQFUAFLVUMICER-UHFFFAOYSA-N
XLogP3.94
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 653524) is [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C(=O)c2cc3sccc3n2Cc2ccccc2)CC1.
What is the InChIKey of [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is GQFUAFLVUMICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-22(24-9-11-25(12-10-24)23(28)20-7-4-13-29-20)19-15-21-18(8-14-30-21)26(19)16-17-5-2-1-3-6-17/h1-8,13-15H,9-12,16H2.
What are the key properties of [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 419.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylthieno[3,2-b]pyrrole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 653524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).