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

C20H27N3O5S — CID 9169389

IUPACethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1CN(C)Cc1cccc(OC)c1OC
InChIInChI=1S/C20H27N3O5S/c1-6-28-20(25)15-13(17(19(24)22-2)29-18(15)21)11-23(3)10-12-8-7-9-14(26-4)16(12)27-5/h7-9H,6,10-11,21H2,1-5H3,(H,22,24)
InChIKeyDZUQTOFOQZXGNM-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.52
Rot. Bonds9

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

ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 9169389) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID9169389
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Nameethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1CN(C)Cc1cccc(OC)c1OC
InChIInChI=1S/C20H27N3O5S/c1-6-28-20(25)15-13(17(19(24)22-2)29-18(15)21)11-23(3)10-12-8-7-9-14(26-4)16(12)27-5/h7-9H,6,10-11,21H2,1-5H3,(H,22,24)
InChIKeyDZUQTOFOQZXGNM-UHFFFAOYSA-N
XLogP2.52
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9169388
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066
ethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8014461
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9349386
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
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
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
CID 8606996

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 9169389) is ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1CN(C)Cc1cccc(OC)c1OC.
What is the InChIKey of ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is DZUQTOFOQZXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-6-28-20(25)15-13(17(19(24)22-2)29-18(15)21)11-23(3)10-12-8-7-9-14(26-4)16(12)27-5/h7-9H,6,10-11,21H2,1-5H3,(H,22,24).
What are the key properties of ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 9169389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).