[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium

C20H28N3O5S+ — CID 9169388

IUPAC[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+](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)/p+1
InChIKeyDZUQTOFOQZXGNM-UHFFFAOYSA-O
MW422.53 g/mol
LogP1.10
Rot. Bonds9

About [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium

[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 9169388) has the molecular formula C20H28N3O5S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
PubChem CID9169388
Molecular FormulaC20H28N3O5S+
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Name[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+](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)/p+1
InChIKeyDZUQTOFOQZXGNM-UHFFFAOYSA-O
XLogP1.10
TPSA104.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.10
H-Bond Donors ≤ 53
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-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9169389
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053473
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-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
CID 8606996
ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9349386
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium (CID 9169388) is [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium is CCOC(=O)c1c(N)sc(C(=O)NC)c1C[NH+](C)Cc1cccc(OC)c1OC.
What is the InChIKey of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is DZUQTOFOQZXGNM-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 422.53 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9169388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).