3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide

C24H20BrN3O2S — CID 19059135

IUPAC3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-13-18(12-19(29)15-8-10-16(25)11-9-15)14(2)27-24-20(13)21(26)22(31-24)23(30)28-17-6-4-3-5-7-17/h3-11H,12,26H2,1-2H3,(H,28,30)
InChIKeyBKANQLYOIFDJOC-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.94
Rot. Bonds5

About 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide

3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19059135) has the molecular formula C24H20BrN3O2S and a molecular weight of 494.41 g/mol. Its IUPAC name is 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID19059135
Molecular FormulaC24H20BrN3O2S
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O2S/c1-13-18(12-19(29)15-8-10-16(25)11-9-15)14(2)27-24-20(13)21(26)22(31-24)23(30)28-17-6-4-3-5-7-17/h3-11H,12,26H2,1-2H3,(H,28,30)
InChIKeyBKANQLYOIFDJOC-UHFFFAOYSA-N
XLogP5.94
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-5-yl)-1-(4-bromophenyl)ethanone
CID 4265083
3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 1284247
2-[3-amino-2-(4-chlorobenzoyl)-4,6-dimethylthieno[2,3-b]pyridin-5-yl]-1-(4-bromophenyl)ethanone
CID 23856806
3-amino-4,5,6-trimethyl-N-(3-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23944794
3-amino-2-(4-chlorobenzoyl)-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-5-carboxamide
CID 1007127
4-[3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53296554
3,5-diamino-N-(3-aminophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 143505135
3-amino-5-[(2-fluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
CID 84612867
3-amino-N-(3,4-dichlorophenyl)-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 5299650
3-amino-N-(1,3-benzothiazol-2-yl)-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 15992244
5-amino-N-(3-methoxyphenyl)-4-methyl-2-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 35177368
3-amino-5-benzoyl-N-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 162395187

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19059135) is 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c(C)c1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is BKANQLYOIFDJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O2S/c1-13-18(12-19(29)15-8-10-16(25)11-9-15)14(2)27-24-20(13)21(26)22(31-24)23(30)28-17-6-4-3-5-7-17/h3-11H,12,26H2,1-2H3,(H,28,30).
What are the key properties of 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 494.41 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(4-bromophenyl)-2-oxoethyl]-4,6-dimethyl-N-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19059135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).