2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol

C15H12BrNOS — CID 61390955

IUPAC2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNc1ccc2sccc2c1
InChIInChI=1S/C15H12BrNOS/c16-13-3-1-2-11(15(13)18)9-17-12-4-5-14-10(8-12)6-7-19-14/h1-8,17-18H,9H2
InChIKeyYQTRLAPGXBOQQU-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.98
Rot. Bonds3

About 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol

2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol (PubChem CID 61390955) has the molecular formula C15H12BrNOS and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
PubChem CID61390955
Molecular FormulaC15H12BrNOS
Molecular Weight334.24 g/mol
Exact Mass332.98
IUPAC Name2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNc1ccc2sccc2c1
InChIInChI=1S/C15H12BrNOS/c16-13-3-1-2-11(15(13)18)9-17-12-4-5-14-10(8-12)6-7-19-14/h1-8,17-18H,9H2
InChIKeyYQTRLAPGXBOQQU-UHFFFAOYSA-N
XLogP4.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
N-[(2-bromo-5-fluorophenyl)methyl]-1-benzothiophen-5-amine
CID 65473524
N-[(2-methoxyphenyl)methyl]-1-benzothiophen-5-amine
CID 43687708
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
CID 114317994
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
N-[(2-prop-2-enoxyphenyl)methyl]-1-benzothiophen-5-amine
CID 43781925
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
CID 43781960
N-(thiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43687735
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
CID 43687645
2-[(1-benzothiophen-5-ylamino)methyl]-5-methoxyphenol
CID 61261763

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol?
The IUPAC name of 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol (CID 61390955) is 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol.
What is the SMILES notation for 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol?
The canonical SMILES for 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol is Oc1c(Br)cccc1CNc1ccc2sccc2c1.
What is the InChIKey of 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol?
The InChIKey is YQTRLAPGXBOQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNOS/c16-13-3-1-2-11(15(13)18)9-17-12-4-5-14-10(8-12)6-7-19-14/h1-8,17-18H,9H2.
What are the key properties of 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol?
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol has a molecular weight of 334.24 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol is sourced from PubChem (CID 61390955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).