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3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile

C13H11BrFN3S2 — CID 103507766

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NCc2cc(Br)ccc2F)sc(C#N)c1N
InChIInChI=1S/C13H11BrFN3S2/c1-19-12-11(17)10(5-16)20-13(12)18-6-7-4-8(14)2-3-9(7)15/h2-4,18H,6,17H2,1H3
InChIKeyXBRLWAXQAGFSMO-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.44
Rot. Bonds4

About 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103507766) has the molecular formula C13H11BrFN3S2 and a molecular weight of 372.29 g/mol. Its IUPAC name is 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103507766
Molecular FormulaC13H11BrFN3S2
Molecular Weight372.29 g/mol
Exact Mass370.96
IUPAC Name3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(NCc2cc(Br)ccc2F)sc(C#N)c1N
InChIInChI=1S/C13H11BrFN3S2/c1-19-12-11(17)10(5-16)20-13(12)18-6-7-4-8(14)2-3-9(7)15/h2-4,18H,6,17H2,1H3
InChIKeyXBRLWAXQAGFSMO-UHFFFAOYSA-N
XLogP4.44
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile (CID 103507766) is 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile is CSc1c(NCc2cc(Br)ccc2F)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is XBRLWAXQAGFSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3S2/c1-19-12-11(17)10(5-16)20-13(12)18-6-7-4-8(14)2-3-9(7)15/h2-4,18H,6,17H2,1H3.
What are the key properties of 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 372.29 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(5-bromo-2-fluorophenyl)methylamino]-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103507766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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