(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone

C19H19BrN2O3S — CID 110205280

IUPAC(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
SMILESCN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(Br)s4)c23)CC1
InChIInChI=1S/C19H19BrN2O3S/c1-21-6-8-22(9-7-21)10-12-14(23)2-3-15-18(12)13(11-25-15)19(24)16-4-5-17(20)26-16/h2-5,11,23H,6-10H2,1H3
InChIKeyQAZCQLIESBNKLY-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.94
Rot. Bonds4

About (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone

(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone (PubChem CID 110205280) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
PubChem CID110205280
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
SMILESCN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(Br)s4)c23)CC1
InChIInChI=1S/C19H19BrN2O3S/c1-21-6-8-22(9-7-21)10-12-14(23)2-3-15-18(12)13(11-25-15)19(24)16-4-5-17(20)26-16/h2-5,11,23H,6-10H2,1H3
InChIKeyQAZCQLIESBNKLY-UHFFFAOYSA-N
XLogP3.94
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
The IUPAC name of (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone (CID 110205280) is (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
The canonical SMILES for (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone is CN1CCN(Cc2c(O)ccc3occ(C(=O)c4ccc(Br)s4)c23)CC1.
What is the InChIKey of (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
The InChIKey is QAZCQLIESBNKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-21-6-8-22(9-7-21)10-12-14(23)2-3-15-18(12)13(11-25-15)19(24)16-4-5-17(20)26-16/h2-5,11,23H,6-10H2,1H3.
What are the key properties of (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone has a molecular weight of 435.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 110205280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).