ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate

C16H16N2O5S — CID 846401

IUPACethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H16N2O5S/c1-3-21-16(20)12-8(2)13(24-14(12)17)15(19)18-9-4-5-10-11(6-9)23-7-22-10/h4-6H,3,7,17H2,1-2H3,(H,18,19)
InChIKeyCWEXNJGCFLHLPU-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate

ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 846401) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID846401
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C16H16N2O5S/c1-3-21-16(20)12-8(2)13(24-14(12)17)15(19)18-9-4-5-10-11(6-9)23-7-22-10/h4-6H,3,7,17H2,1-2H3,(H,18,19)
InChIKeyCWEXNJGCFLHLPU-UHFFFAOYSA-N
XLogP2.80
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.80
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

N-(1,3-benzodioxol-5-yl)-2-thiophen-3-ylacetamide
CID 2478312
N-(1,3-benzodioxol-5-yl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 4879656
Methyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 1008773
Ethyl 2-amino-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714560
Ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 709464
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-methylthiophen-3-yl)carbonyl]hydrazinecarboxamide
CID 972229
Methyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 1000759
Ethyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 1022762
Methyl 2-acetamido-5-[(4-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130974
N-(1,3-benzodioxol-5-yl)-5-methylthiophene-3-carboxamide
CID 1246707
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 2453523
N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide
CID 3244742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 846401) is ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)Nc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is CWEXNJGCFLHLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-3-21-16(20)12-8(2)13(24-14(12)17)15(19)18-9-4-5-10-11(6-9)23-7-22-10/h4-6H,3,7,17H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 846401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).