3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine

C9H7BrClNS — CID 130883393

IUPAC3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine
SMILESNc1cc(Cl)cc2c(CBr)csc12
InChIInChI=1S/C9H7BrClNS/c10-3-5-4-13-9-7(5)1-6(11)2-8(9)12/h1-2,4H,3,12H2
InChIKeyCUPZKPUBKKWBSZ-UHFFFAOYSA-N
MW276.59 g/mol
LogP4.03
Rot. Bonds1

About 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine

3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine (PubChem CID 130883393) has the molecular formula C9H7BrClNS and a molecular weight of 276.59 g/mol. Its IUPAC name is 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine
PubChem CID130883393
Molecular FormulaC9H7BrClNS
Molecular Weight276.59 g/mol
Exact Mass274.92
IUPAC Name3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine
SMILESNc1cc(Cl)cc2c(CBr)csc12
InChIInChI=1S/C9H7BrClNS/c10-3-5-4-13-9-7(5)1-6(11)2-8(9)12/h1-2,4H,3,12H2
InChIKeyCUPZKPUBKKWBSZ-UHFFFAOYSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[7-amino-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 131191545
3-(bromomethyl)-7-chloro-5-methylsulfanyl-1-benzothiophene
CID 131080277
3-(bromomethyl)-7-chloro-1-benzothiophen-4-amine
CID 91881962
7-bromo-3-(bromomethyl)-5-ethyl-1-benzothiophene
CID 130870265
N-[3-(2-bromoethyl)-5-chloro-1-benzothiophen-7-yl]-N-methylformamide
CID 174595515
3-(bromomethyl)-4,7-dichloro-1-benzothiophene
CID 91881957
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
CID 131098333
5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene
CID 131053609
3-bromo-7-(bromomethyl)-1-benzothiophen-5-ol
CID 130987984
5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
CID 130865990
7-bromo-3-(bromomethyl)-1-benzothiophene-6-thiol
CID 130969279

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine?
The IUPAC name of 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine (CID 130883393) is 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine.
What is the SMILES notation for 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine?
The canonical SMILES for 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine is Nc1cc(Cl)cc2c(CBr)csc12.
What is the InChIKey of 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine?
The InChIKey is CUPZKPUBKKWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNS/c10-3-5-4-13-9-7(5)1-6(11)2-8(9)12/h1-2,4H,3,12H2.
What are the key properties of 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine?
3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine has a molecular weight of 276.59 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-chloro-1-benzothiophen-7-amine is sourced from PubChem (CID 130883393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).