2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone

C24H19BrN2O2S — CID 4265083

IUPAC2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone
SMILESCc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O2S/c1-13-18(12-19(28)15-8-10-17(25)11-9-15)14(2)27-24-20(13)21(26)23(30-24)22(29)16-6-4-3-5-7-16/h3-11H,12,26H2,1-2H3
InChIKeyZPKUFOYVVTYVDV-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.91
Rot. Bonds5

About 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone

2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone (PubChem CID 4265083) has the molecular formula C24H19BrN2O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone
PubChem CID4265083
Molecular FormulaC24H19BrN2O2S
Molecular Weight479.40 g/mol
Exact Mass478.04
IUPAC Name2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone
SMILESCc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN2O2S/c1-13-18(12-19(28)15-8-10-17(25)11-9-15)14(2)27-24-20(13)21(26)23(30-24)22(29)16-6-4-3-5-7-16/h3-11H,12,26H2,1-2H3
InChIKeyZPKUFOYVVTYVDV-UHFFFAOYSA-N
XLogP5.91
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone (CID 4265083) is 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone is Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is ZPKUFOYVVTYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O2S/c1-13-18(12-19(28)15-8-10-17(25)11-9-15)14(2)27-24-20(13)21(26)23(30-24)22(29)16-6-4-3-5-7-16/h3-11H,12,26H2,1-2H3.
What are the key properties of 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone?
2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 479.40 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 4265083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).