7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

C23H16BrNO5S — CID 18672000

IUPAC7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(-c2sc3c(c2CBr)c(=O)c(C(=O)O)cn3C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H16BrNO5S/c1-30-15-9-7-13(8-10-15)20-16(11-24)18-19(26)17(23(28)29)12-25(22(18)31-20)21(27)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyFNLPWLIWTHYEAC-UHFFFAOYSA-N
MW498.35 g/mol
LogP5.02
Rot. Bonds5

About 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid

7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 18672000) has the molecular formula C23H16BrNO5S and a molecular weight of 498.35 g/mol. Its IUPAC name is 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID18672000
Molecular FormulaC23H16BrNO5S
Molecular Weight498.35 g/mol
Exact Mass496.99
IUPAC Name7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(-c2sc3c(c2CBr)c(=O)c(C(=O)O)cn3C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H16BrNO5S/c1-30-15-9-7-13(8-10-15)20-16(11-24)18-19(26)17(23(28)29)12-25(22(18)31-20)21(27)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyFNLPWLIWTHYEAC-UHFFFAOYSA-N
XLogP5.02
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxy-2-oxoethyl)-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18672024
2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]-3-[[(2-methoxyphenyl)methyl-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 18671985
ethyl 3-ethyl-7-[(2-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 70033432
3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one;hydrochloride
CID 19365576
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11685956
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
[4-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 31188365
ethyl 3-[[benzyl(methyl)amino]methyl]-7-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 11527300
3-[[benzyl(methyl)amino]methyl]-5-(hydroxymethyl)-2-(4-methoxyphenyl)-7-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyridin-4-one
CID 12052601
[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-phenylmethanone
CID 58659891
1-[2-(4-methoxyphenyl)phenyl]-2-phenylethane-1,2-dione
CID 70106493
2-[1-benzoyl-5-[(4-methoxyanilino)methyl]indol-3-yl]-2-oxoacetaldehyde
CID 174846626

Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 18672000) is 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is COc1ccc(-c2sc3c(c2CBr)c(=O)c(C(=O)O)cn3C(=O)c2ccccc2)cc1.
What is the InChIKey of 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is FNLPWLIWTHYEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO5S/c1-30-15-9-7-13(8-10-15)20-16(11-24)18-19(26)17(23(28)29)12-25(22(18)31-20)21(27)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,28,29).
What are the key properties of 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid?
7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 498.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-3-(bromomethyl)-2-(4-methoxyphenyl)-4-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18672000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).