(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H15BrF3N3O3S — CID 166363105

IUPAC(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESNC1CN(C(=O)c2cc3c(Br)cncc3s2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14BrN3OS.C2HF3O2/c18-13-6-20-7-16-12(13)5-15(23-16)17(22)21-8-10-3-1-2-4-11(10)14(19)9-21;3-2(4,5)1(6)7/h1-7,14H,8-9,19H2;(H,6,7)
InChIKeyQJBYQWQLOMKVBL-UHFFFAOYSA-N
MW502.31 g/mol
LogP4.35
Rot. Bonds1

About (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid

(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 166363105) has the molecular formula C19H15BrF3N3O3S and a molecular weight of 502.31 g/mol. Its IUPAC name is (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID166363105
Molecular FormulaC19H15BrF3N3O3S
Molecular Weight502.31 g/mol
Exact Mass501.00
IUPAC Name(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESNC1CN(C(=O)c2cc3c(Br)cncc3s2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14BrN3OS.C2HF3O2/c18-13-6-20-7-16-12(13)5-15(23-16)17(22)21-8-10-3-1-2-4-11(10)14(19)9-21;3-2(4,5)1(6)7/h1-7,14H,8-9,19H2;(H,6,7)
InChIKeyQJBYQWQLOMKVBL-UHFFFAOYSA-N
XLogP4.35
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 166363105) is (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid is NC1CN(C(=O)c2cc3c(Br)cncc3s2)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QJBYQWQLOMKVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS.C2HF3O2/c18-13-6-20-7-16-12(13)5-15(23-16)17(22)21-8-10-3-1-2-4-11(10)14(19)9-21;3-2(4,5)1(6)7/h1-7,14H,8-9,19H2;(H,6,7).
What are the key properties of (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid?
(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 502.31 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-bromothieno[2,3-c]pyridin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).