[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium

C16H15BrNO3S+ — CID 4165491

IUPAC[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2occ(C(=O)c3ccc(Br)s3)c12
InChIInChI=1S/C16H14BrNO3S/c1-18(2)7-9-11(19)3-4-12-15(9)10(8-21-12)16(20)13-5-6-14(17)22-13/h3-6,8,19H,7H2,1-2H3/p+1
InChIKeyRSPRTCUDVKIVAM-UHFFFAOYSA-O
MW381.27 g/mol
LogP2.84
Rot. Bonds4

About [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium

[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium (PubChem CID 4165491) has the molecular formula C16H15BrNO3S+ and a molecular weight of 381.27 g/mol. Its IUPAC name is [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium
PubChem CID4165491
Molecular FormulaC16H15BrNO3S+
Molecular Weight381.27 g/mol
Exact Mass380.00
IUPAC Name[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2occ(C(=O)c3ccc(Br)s3)c12
InChIInChI=1S/C16H14BrNO3S/c1-18(2)7-9-11(19)3-4-12-15(9)10(8-21-12)16(20)13-5-6-14(17)22-13/h3-6,8,19H,7H2,1-2H3/p+1
InChIKeyRSPRTCUDVKIVAM-UHFFFAOYSA-O
XLogP2.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium with MolForge

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Related Compounds

(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
CID 110205280
methyl 3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-carboxylate
CID 101451382
3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
CID 122169527
(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
CID 632308
(5-bromothiophen-2-yl)-(4-hydroxyphenyl)methanone
CID 82093989
(5-bromothiophen-2-yl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 115483522
(5-bromothiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214842
(5-bromothiophen-2-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514263
[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 110206741
[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
(5-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 61103389

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium?
The IUPAC name of [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium (CID 4165491) is [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium.
What is the SMILES notation for [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium?
The canonical SMILES for [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium is C[NH+](C)Cc1c(O)ccc2occ(C(=O)c3ccc(Br)s3)c12.
What is the InChIKey of [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium?
The InChIKey is RSPRTCUDVKIVAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14BrNO3S/c1-18(2)7-9-11(19)3-4-12-15(9)10(8-21-12)16(20)13-5-6-14(17)22-13/h3-6,8,19H,7H2,1-2H3/p+1.
What are the key properties of [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium?
[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium has a molecular weight of 381.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium is sourced from PubChem (CID 4165491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).