3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine

C14H10BrClN2S — CID 18450777

IUPAC3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine
SMILESNc1ncc(-c2cccc(CCl)c2)c2scc(Br)c12
InChIInChI=1S/C14H10BrClN2S/c15-11-7-19-13-10(6-18-14(17)12(11)13)9-3-1-2-8(4-9)5-16/h1-4,6-7H,5H2,(H2,17,18)
InChIKeyXNBWCOABPGNFLP-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.05
Rot. Bonds2

About 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine

3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine (PubChem CID 18450777) has the molecular formula C14H10BrClN2S and a molecular weight of 353.67 g/mol. Its IUPAC name is 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine
PubChem CID18450777
Molecular FormulaC14H10BrClN2S
Molecular Weight353.67 g/mol
Exact Mass351.94
IUPAC Name3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine
SMILESNc1ncc(-c2cccc(CCl)c2)c2scc(Br)c12
InChIInChI=1S/C14H10BrClN2S/c15-11-7-19-13-10(6-18-14(17)12(11)13)9-3-1-2-8(4-9)5-16/h1-4,6-7H,5H2,(H2,17,18)
InChIKeyXNBWCOABPGNFLP-UHFFFAOYSA-N
XLogP5.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine (CID 18450777) is 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine is Nc1ncc(-c2cccc(CCl)c2)c2scc(Br)c12.
What is the InChIKey of 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine?
The InChIKey is XNBWCOABPGNFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2S/c15-11-7-19-13-10(6-18-14(17)12(11)13)9-3-1-2-8(4-9)5-16/h1-4,6-7H,5H2,(H2,17,18).
What are the key properties of 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine?
3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine has a molecular weight of 353.67 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 18450777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).