3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid

C28H26N2O8S — CID 121333472

IUPAC3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(C(=O)c2sc3nc(C)c(C(=O)O)c(-c4cc(OC)c(OC)c(OC)c4)c3c2NC(C)=O)cc1
InChIInChI=1S/C28H26N2O8S/c1-13-20(28(33)34)21(16-11-18(36-4)25(38-6)19(12-16)37-5)22-23(30-14(2)31)26(39-27(22)29-13)24(32)15-7-9-17(35-3)10-8-15/h7-12H,1-6H3,(H,30,31)(H,33,34)
InChIKeyVSLNJDOTTQJEGR-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.19
Rot. Bonds9

About 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid

3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 121333472) has the molecular formula C28H26N2O8S and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID121333472
Molecular FormulaC28H26N2O8S
Molecular Weight550.59 g/mol
Exact Mass550.14
IUPAC Name3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(C(=O)c2sc3nc(C)c(C(=O)O)c(-c4cc(OC)c(OC)c(OC)c4)c3c2NC(C)=O)cc1
InChIInChI=1S/C28H26N2O8S/c1-13-20(28(33)34)21(16-11-18(36-4)25(38-6)19(12-16)37-5)22-23(30-14(2)31)26(39-27(22)29-13)24(32)15-7-9-17(35-3)10-8-15/h7-12H,1-6H3,(H,30,31)(H,33,34)
InChIKeyVSLNJDOTTQJEGR-UHFFFAOYSA-N
XLogP5.19
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469290
1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
ethyl 3-amino-2-(2,4-dimethoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylate
CID 90469291
ethyl 3-amino-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)furo[2,3-b]pyridine-5-carboxylate
CID 118716267
methyl 3-amino-2-(2,4-dimethoxybenzoyl)-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 118716252
4-(3,4-dimethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 3434675
ethyl 2-acetyl-3-amino-4-(3,4-dimethoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 118716257
3-amino-4-(furan-2-yl)-2-(4-methoxybenzoyl)-N-(2-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-5-carboxamide
CID 2101794
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
N-(2-benzoyl-4,6-diphenylthieno[2,3-b]pyridin-3-yl)-2-methoxybenzamide
CID 3436300
4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 12813043
[3-amino-6-methyl-4-(3,4,5-trimethoxyphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridin-2-yl]-pyridin-4-ylmethanone
CID 171133235

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid (CID 121333472) is 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid is COc1ccc(C(=O)c2sc3nc(C)c(C(=O)O)c(-c4cc(OC)c(OC)c(OC)c4)c3c2NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is VSLNJDOTTQJEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O8S/c1-13-20(28(33)34)21(16-11-18(36-4)25(38-6)19(12-16)37-5)22-23(30-14(2)31)26(39-27(22)29-13)24(32)15-7-9-17(35-3)10-8-15/h7-12H,1-6H3,(H,30,31)(H,33,34).
What are the key properties of 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid?
3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 550.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-(4-methoxybenzoyl)-6-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 121333472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).