8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine

C14H10BrN3S — CID 103141068

IUPAC8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine
SMILESNc1ccc(Sc2ncccc2Br)c2cnccc12
InChIInChI=1S/C14H10BrN3S/c15-11-2-1-6-18-14(11)19-13-4-3-12(16)9-5-7-17-8-10(9)13/h1-8H,16H2
InChIKeyMDLRKCPVHHSHBM-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.13
Rot. Bonds2

About 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine

8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine (PubChem CID 103141068) has the molecular formula C14H10BrN3S and a molecular weight of 332.23 g/mol. Its IUPAC name is 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine.

Molecular Properties

Compound Name8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine
PubChem CID103141068
Molecular FormulaC14H10BrN3S
Molecular Weight332.23 g/mol
Exact Mass330.98
IUPAC Name8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine
SMILESNc1ccc(Sc2ncccc2Br)c2cnccc12
InChIInChI=1S/C14H10BrN3S/c15-11-2-1-6-18-14(11)19-13-4-3-12(16)9-5-7-17-8-10(9)13/h1-8H,16H2
InChIKeyMDLRKCPVHHSHBM-UHFFFAOYSA-N
XLogP4.13
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(3-chloro-2-pyridinyl)sulfanyl]isoquinolin-5-amine
CID 103141076
2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline
CID 115469551
5-phenylsulfanylisoquinolin-8-amine
CID 43382774
2-(5-aminoisoquinolin-8-yl)sulfanylethanol
CID 103140967
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
8-(3-methoxyphenyl)sulfanylisoquinolin-5-amine
CID 103140873
8-(1,3-benzothiazol-2-ylsulfanyl)isoquinolin-5-amine
CID 103140846
8-(furan-2-ylmethylsulfanyl)isoquinolin-5-amine
CID 103140935
8-(3-methylbutylsulfanyl)isoquinolin-5-amine
CID 107748090
2-[(3-bromo-2-pyridinyl)sulfanyl]-5-methylpyridin-3-amine
CID 66279152
methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate
CID 103140969
5-(4-methylpyrimidin-2-yl)sulfanylisoquinolin-8-amine
CID 55053762

Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine?
The IUPAC name of 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine (CID 103141068) is 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine.
What is the SMILES notation for 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine?
The canonical SMILES for 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine is Nc1ccc(Sc2ncccc2Br)c2cnccc12.
What is the InChIKey of 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine?
The InChIKey is MDLRKCPVHHSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3S/c15-11-2-1-6-18-14(11)19-13-4-3-12(16)9-5-7-17-8-10(9)13/h1-8H,16H2.
What are the key properties of 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine?
8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine has a molecular weight of 332.23 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromo-2-pyridinyl)sulfanyl]isoquinolin-5-amine is sourced from PubChem (CID 103141068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).