diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate

C20H24N2O6S — CID 110502925

IUPACdiethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
SMILESCCCOc1ccc(C(=O)Nc2scc(C(=O)OCC)c2C(=O)OCC)cc1N
InChIInChI=1S/C20H24N2O6S/c1-4-9-28-15-8-7-12(10-14(15)21)17(23)22-18-16(20(25)27-6-3)13(11-29-18)19(24)26-5-2/h7-8,10-11H,4-6,9,21H2,1-3H3,(H,22,23)
InChIKeyARJHUWVZAHENIU-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.72
Rot. Bonds9

About diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate

diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate (PubChem CID 110502925) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
PubChem CID110502925
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namediethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate
SMILESCCCOc1ccc(C(=O)Nc2scc(C(=O)OCC)c2C(=O)OCC)cc1N
InChIInChI=1S/C20H24N2O6S/c1-4-9-28-15-8-7-12(10-14(15)21)17(23)22-18-16(20(25)27-6-3)13(11-29-18)19(24)26-5-2/h7-8,10-11H,4-6,9,21H2,1-3H3,(H,22,23)
InChIKeyARJHUWVZAHENIU-UHFFFAOYSA-N
XLogP3.72
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 110502894
dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110502856
3-amino-N-(3,5-dimethylphenyl)-4-propoxybenzamide
CID 110499834
3-amino-N-(2-methylpropyl)-4-propoxybenzamide
CID 82070281
3-amino-4-propoxy-N-(2-propoxyphenyl)benzamide
CID 110499861
methyl 3-amino-4-propoxybenzoate
CID 43380309
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
methyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methylthiophene-3-carboxylate
CID 110502917
3-amino-4-propoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 110502865
3-amino-N-(2,4-dimethoxyphenyl)-4-propoxybenzamide
CID 110499819

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate (CID 110502925) is diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate is CCCOc1ccc(C(=O)Nc2scc(C(=O)OCC)c2C(=O)OCC)cc1N.
What is the InChIKey of diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate?
The InChIKey is ARJHUWVZAHENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-4-9-28-15-8-7-12(10-14(15)21)17(23)22-18-16(20(25)27-6-3)13(11-29-18)19(24)26-5-2/h7-8,10-11H,4-6,9,21H2,1-3H3,(H,22,23).
What are the key properties of diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate?
diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-amino-4-propoxybenzoyl)amino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 110502925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).