7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C14H12Br2N2OS — CID 107961053

IUPAC7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCC2)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2N2OS/c15-11-6-10(13(16)20-11)12(17)8-2-1-7-3-4-18-14(19)9(7)5-8/h1-2,5-6,12H,3-4,17H2,(H,18,19)
InChIKeyJEFKHAMJNBXTOY-UHFFFAOYSA-N
MW416.14 g/mol
LogP3.61
Rot. Bonds2

About 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 107961053) has the molecular formula C14H12Br2N2OS and a molecular weight of 416.14 g/mol. Its IUPAC name is 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID107961053
Molecular FormulaC14H12Br2N2OS
Molecular Weight416.14 g/mol
Exact Mass413.90
IUPAC Name7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNC(c1ccc2c(c1)C(=O)NCC2)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2N2OS/c15-11-6-10(13(16)20-11)12(17)8-2-1-7-3-4-18-14(19)9(7)5-8/h1-2,5-6,12H,3-4,17H2,(H,18,19)
InChIKeyJEFKHAMJNBXTOY-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 107961053) is 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is NC(c1ccc2c(c1)C(=O)NCC2)c1cc(Br)sc1Br.
What is the InChIKey of 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JEFKHAMJNBXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2OS/c15-11-6-10(13(16)20-11)12(17)8-2-1-7-3-4-18-14(19)9(7)5-8/h1-2,5-6,12H,3-4,17H2,(H,18,19).
What are the key properties of 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 416.14 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 107961053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).