ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate

C21H27N3O5S — CID 46562031

IUPACethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H27N3O5S/c1-5-16-11-17(21(27)29-6-2)20(30-16)23-19(26)13-24(3)12-18(25)22-14-7-9-15(28-4)10-8-14/h7-11H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyDIYJOEBQMBVVSC-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.00
Rot. Bonds10

About ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 46562031) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate
PubChem CID46562031
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nameethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H27N3O5S/c1-5-16-11-17(21(27)29-6-2)20(30-16)23-19(26)13-24(3)12-18(25)22-14-7-9-15(28-4)10-8-14/h7-11H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyDIYJOEBQMBVVSC-UHFFFAOYSA-N
XLogP3.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate
CID 38366260
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8633848
ethyl 2-[[2-(5-acetamido-2-methoxyanilino)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 24583306
ethyl 5-ethyl-2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7225583
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7763780
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate (CID 46562031) is ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DIYJOEBQMBVVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-5-16-11-17(21(27)29-6-2)20(30-16)23-19(26)13-24(3)12-18(25)22-14-7-9-15(28-4)10-8-14/h7-11H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 46562031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).