3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate

C19H19BrN2O3S — CID 122169527

IUPAC3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
SMILESCN1CC[NH+](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
LogP1.89
Rot. Bonds4

About 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate

3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate (PubChem CID 122169527) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate.

Molecular Properties

Compound Name3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
PubChem CID122169527
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Name3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
SMILESCN1CC[NH+](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
XLogP1.89
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
The IUPAC name of 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate (CID 122169527) is 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate.
What is the SMILES notation for 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
The canonical SMILES for 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate is CN1CC[NH+](Cc2c([O-])ccc3occ(C(=O)c4ccc(Br)s4)c23)CC1.
What is the InChIKey of 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
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 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate has a molecular weight of 435.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate is sourced from PubChem (CID 122169527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).