ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C22H28N2O4S — CID 2314843

IUPACethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H28N2O4S/c1-6-27-20(26)17-15-12-21(2,3)24-22(4,5)18(15)29-19(17)23-16(25)13-28-14-10-8-7-9-11-14/h7-11,24H,6,12-13H2,1-5H3,(H,23,25)
InChIKeyLKAADAUCCZSVPQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.10
Rot. Bonds6

About ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 2314843) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID2314843
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H28N2O4S/c1-6-27-20(26)17-15-12-21(2,3)24-22(4,5)18(15)29-19(17)23-16(25)13-28-14-10-8-7-9-11-14/h7-11,24H,6,12-13H2,1-5H3,(H,23,25)
InChIKeyLKAADAUCCZSVPQ-UHFFFAOYSA-N
XLogP4.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-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-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
6-(3-Methoxy-benzyl)-2-(oxalyl-amino)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid
CID 9821764
Ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 709464
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Methyl 2-{[(4-isopropylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
Ethyl 5-acetyl-4-methyl-2-(2-phenoxyacetamido)thiophene-3-carboxylate
CID 1105822
Methyl 2-acetamido-5-[(4-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130974
Methyl 2-{[4-(4-methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1564860
Methyl 6-methyl-2-[(4-phenoxybutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789888

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 2314843) is ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LKAADAUCCZSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-6-27-20(26)17-15-12-21(2,3)24-22(4,5)18(15)29-19(17)23-16(25)13-28-14-10-8-7-9-11-14/h7-11,24H,6,12-13H2,1-5H3,(H,23,25).
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-[(2-phenoxyacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 2314843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).