ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C21H22N2O3S — CID 10385244

IUPACethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)c(Cc3ccccc3)c(C)c2c1NC(C)=O
InChIInChI=1S/C21H22N2O3S/c1-5-26-21(25)19-18(23-14(4)24)17-12(2)16(13(3)22-20(17)27-19)11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H,23,24)
InChIKeyXOSAEIYFGZWVIP-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.64
Rot. Bonds5

About ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 10385244) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID10385244
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nameethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(C)c(Cc3ccccc3)c(C)c2c1NC(C)=O
InChIInChI=1S/C21H22N2O3S/c1-5-26-21(25)19-18(23-14(4)24)17-12(2)16(13(3)22-20(17)27-19)11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H,23,24)
InChIKeyXOSAEIYFGZWVIP-UHFFFAOYSA-N
XLogP4.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 2-benzyl-4-methyl-1,3-thiazole-5-carboxylate
CID 7454215
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 3-(ethoxycarbonylamino)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 10358756
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
ethyl 4,6-dimethyl-3-[(3-phenoxybenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 2373730
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
3-amino-5-[(2-fluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
CID 84612867
ethyl 3-amino-4-(ethylamino)thieno[2,3-b]quinoline-2-carboxylate
CID 15514652
ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
ethyl 3-[(2-chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 4962060
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 3-[[2-(4-methylphenoxy)acetyl]amino]-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
CID 171980571

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 10385244) is ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)c(Cc3ccccc3)c(C)c2c1NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is XOSAEIYFGZWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-5-26-21(25)19-18(23-14(4)24)17-12(2)16(13(3)22-20(17)27-19)11-15-9-7-6-8-10-15/h6-10H,5,11H2,1-4H3,(H,23,24).
What are the key properties of ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 10385244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).