(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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Related Compounds

[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium
CID 4165491
3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
CID 122169527
(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
CID 1246006
methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate
CID 101451382
[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 99997912
[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
CID 127255296
[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone
CID 110206113
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-(5-methoxy-1-benzofuran-3-yl)methanone
CID 1208316
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-naphthalen-2-ylmethanone
CID 127254802
[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 110206741
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100628169

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).