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

C24H18BrClN2O2S — CID 23856806

IUPAC2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone
SMILESCc1nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrClN2O2S/c1-12-18(11-19(29)14-3-7-16(25)8-4-14)13(2)28-24-20(12)21(27)23(31-24)22(30)15-5-9-17(26)10-6-15/h3-10H,11,27H2,1-2H3
InChIKeyXOBXORKXCFTOPV-UHFFFAOYSA-N
MW513.84 g/mol
LogP6.57
Rot. Bonds5

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

2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone (PubChem CID 23856806) has the molecular formula C24H18BrClN2O2S and a molecular weight of 513.84 g/mol. Its IUPAC name is 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone
PubChem CID23856806
Molecular FormulaC24H18BrClN2O2S
Molecular Weight513.84 g/mol
Exact Mass512.00
IUPAC Name2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone
SMILESCc1nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrClN2O2S/c1-12-18(11-19(29)14-3-7-16(25)8-4-14)13(2)28-24-20(12)21(27)23(31-24)22(30)15-5-9-17(26)10-6-15/h3-10H,11,27H2,1-2H3
InChIKeyXOBXORKXCFTOPV-UHFFFAOYSA-N
XLogP6.57
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.84
LogP ≤ 56.57
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-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone (CID 23856806) is 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone is Cc1nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone?
The InChIKey is XOBXORKXCFTOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O2S/c1-12-18(11-19(29)14-3-7-16(25)8-4-14)13(2)28-24-20(12)21(27)23(31-24)22(30)15-5-9-17(26)10-6-15/h3-10H,11,27H2,1-2H3.
What are the key properties of 2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone?
2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone has a molecular weight of 513.84 g/mol, XLogP of 6.57, 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-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 23856806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).