methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C21H25ClN2O4S — CID 4230544

IUPACmethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H25ClN2O4S/c1-20(2)10-14-16(19(26)27-5)18(29-17(14)21(3,4)24-20)23-15(25)11-28-13-8-6-12(22)7-9-13/h6-9,24H,10-11H2,1-5H3,(H,23,25)
InChIKeyHTFOUFWTSLDNCM-UHFFFAOYSA-N
MW436.96 g/mol
LogP4.36
Rot. Bonds5

About methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4230544) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID4230544
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Namemethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C21H25ClN2O4S/c1-20(2)10-14-16(19(26)27-5)18(29-17(14)21(3,4)24-20)23-15(25)11-28-13-8-6-12(22)7-9-13/h6-9,24H,10-11H2,1-5H3,(H,23,25)
InChIKeyHTFOUFWTSLDNCM-UHFFFAOYSA-N
XLogP4.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3610556
Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
Ethyl 2-{[2-(4-chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15991120
Ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carboxylate
CID 2314843
4H-4,7-Ethanothieno(2,3-b)pyridine-3-carboxylic acid, 5,6-dihydro-2-(((4-chlorophenoxy)acetyl)amino)-, ethyl ester
CID 978362
2-{[2-(4-Chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3921983
Methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4190114
2-[[2-[(E)-3-(2-furyl)acryloyl]oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 16280931
Methyl 6-ethyl-2-(2-phenoxyacetamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride
CID 24891892
Methyl 2-{[(4-chloro-3,5-dimethylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051169
methyl 2-{[(4-chloro-2-methylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1137502
Methyl 2-{[2-(2,4-dichlorophenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 4230544) is methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HTFOUFWTSLDNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-20(2)10-14-16(19(26)27-5)18(29-17(14)21(3,4)24-20)23-15(25)11-28-13-8-6-12(22)7-9-13/h6-9,24H,10-11H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 436.96 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4230544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).