ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H28N2O5S — CID 8014461

IUPACethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2cccc(OC)c2OC)sc(C)c1C
InChIInChI=1S/C21H28N2O5S/c1-7-28-21(25)18-13(2)14(3)29-20(18)22-17(24)12-23(4)11-15-9-8-10-16(26-5)19(15)27-6/h8-10H,7,11-12H2,1-6H3,(H,22,24)
InChIKeyNKJFABSQWQPOJX-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.63
Rot. Bonds9

About ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 8014461) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID8014461
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nameethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2cccc(OC)c2OC)sc(C)c1C
InChIInChI=1S/C21H28N2O5S/c1-7-28-21(25)18-13(2)14(3)29-20(18)22-17(24)12-23(4)11-15-9-8-10-16(26-5)19(15)27-6/h8-10H,7,11-12H2,1-6H3,(H,22,24)
InChIKeyNKJFABSQWQPOJX-UHFFFAOYSA-N
XLogP3.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9058032
methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8551046
diethyl 5-[[2-[(2-fluorophenyl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18224647
ethyl 2-[[2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7704027
methyl 2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9251420
ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9169389
N-(4-chloro-2-methylphenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 9196707
2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9221876
ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034
ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 8014461) is ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)Cc2cccc(OC)c2OC)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NKJFABSQWQPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-7-28-21(25)18-13(2)14(3)29-20(18)22-17(24)12-23(4)11-15-9-8-10-16(26-5)19(15)27-6/h8-10H,7,11-12H2,1-6H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8014461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).