ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C20H20N2O5S2 — CID 40952135

IUPACethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N2O5S2/c1-5-27-20(24)17-16(15-11(2)9-12(3)21-19(15)28-17)22-18(23)13-7-6-8-14(10-13)29(4,25)26/h6-10H,5H2,1-4H3,(H,22,23)
InChIKeyWIDCCXGCEHPYOR-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.75
Rot. Bonds5

About ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 40952135) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID40952135
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Nameethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N2O5S2/c1-5-27-20(24)17-16(15-11(2)9-12(3)21-19(15)28-17)22-18(23)13-7-6-8-14(10-13)29(4,25)26/h6-10H,5H2,1-4H3,(H,22,23)
InChIKeyWIDCCXGCEHPYOR-UHFFFAOYSA-N
XLogP3.75
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 2373730
ethyl 3-[[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 121043248
ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 4962060
ethyl 3-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 121040906
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 3-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908753
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 18573740
ethyl 3-(furan-2-carbonylamino)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 5299683
3-(diethylsulfamoyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838749
3-methyl-5-[(3-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16770376
ethyl 3-(diacetylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 740873

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 40952135) is ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is WIDCCXGCEHPYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-5-27-20(24)17-16(15-11(2)9-12(3)21-19(15)28-17)22-18(23)13-7-6-8-14(10-13)29(4,25)26/h6-10H,5H2,1-4H3,(H,22,23).
What are the key properties of ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethyl-3-[(3-methylsulfonylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 40952135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).