ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

C20H26FN3O4S — CID 9349386

IUPACethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1CN(CC)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H26FN3O4S/c1-5-24(10-12-7-8-15(27-4)14(21)9-12)11-13-16(20(26)28-6-2)18(22)29-17(13)19(25)23-3/h7-9H,5-6,10-11,22H2,1-4H3,(H,23,25)
InChIKeyKKKUKFOQMWSCJB-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 9349386) has the molecular formula C20H26FN3O4S and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID9349386
Molecular FormulaC20H26FN3O4S
Molecular Weight423.51 g/mol
Exact Mass423.16
IUPAC Nameethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1CN(CC)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C20H26FN3O4S/c1-5-24(10-12-7-8-15(27-4)14(21)9-12)11-13-16(20(26)28-6-2)18(22)29-17(13)19(25)23-3/h7-9H,5-6,10-11,22H2,1-4H3,(H,23,25)
InChIKeyKKKUKFOQMWSCJB-UHFFFAOYSA-N
XLogP3.04
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetate
CID 60696173
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066
ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9169389
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368975
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-5-(methylcarbamoyl)-4-(3-thiophen-3-ylpropanoyloxymethyl)thiophene-3-carboxylate
CID 8654775
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9169388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 9349386) is ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1CN(CC)Cc1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is KKKUKFOQMWSCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4S/c1-5-24(10-12-7-8-15(27-4)14(21)9-12)11-13-16(20(26)28-6-2)18(22)29-17(13)19(25)23-3/h7-9H,5-6,10-11,22H2,1-4H3,(H,23,25).
What are the key properties of ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 9349386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).